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CAS 106649-96-1
PharmaCompass
CAS 106649-96-1
Also known as: Unii-8535iq0676, 8535iq0676, (2-((diaminomethylidene)amino)thiazol-4-yl)methyl carbamimidothioate, 106649-96-1, (s)-(2-guanidino-4-thiazolyl)methylisothiourea dihydrochloride, Famotidine impurity h [ep]
Molecular Formula
C6H10N6S2
Molecular Weight
230.308  g/mol
InChI Key
QUBHCMPAOWIZMT-UHFFFAOYSA-N
FDA UNII
8535IQ0676

1 2D Structure

CAS 106649-96-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate
2.1.2 InChI
InChI=1S/C6H10N6S2/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10/h2H,1H2,(H3,9,10)(H4,7,8,11,12)
2.1.3 InChI Key
QUBHCMPAOWIZMT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(N=C(S1)N=C(N)N)CSC(=N)N
2.2 Other Identifiers
2.2.1 UNII
8535IQ0676
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Unii-8535iq0676

2. 8535iq0676

3. (2-((diaminomethylidene)amino)thiazol-4-yl)methyl Carbamimidothioate

4. 106649-96-1

5. (s)-(2-guanidino-4-thiazolyl)methylisothiourea Dihydrochloride

6. Famotidine Impurity H [ep]

7. Ac1lye4j

8. 88046-01-9

9. Schembl1903834

10. Schembl10782626

11. Dtxsid50147717

12. Zinc2241666

13. Carbamimidothioic Acid, (2-((aminoiminomethyl)amino)-4-thiazolyl)methyl Ester

14. He049706

15. He242150

16. He293384

17. S-[(2-guanidino-thiazol-4-yl)methyl]isothiourea

18. [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl Carbamimidothioate

19. Carbamimidothioic Acid [2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl Ester Dihydrochloride

20. Carbamimidothioic Acid,[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl Ester

21. Carbamimidothioic Acid [2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl Ester Dihydrochloride

2.4 Create Date
2005-07-13
3 Chemical and Physical Properties
Molecular Weight 230.308 g/mol
Molecular Formula C6H10N6S2
XLogP30.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass230.041 g/mol
Monoisotopic Mass230.041 g/mol
Topological Polar Surface Area181 A^2
Heavy Atom Count14
Formal Charge0
Complexity239
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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