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1429755-57-6 manufacturers and suppliers on PharmaCompass

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1429755-57-6
Also known as: 1429755-57-6, 1-{3-cyano-4-[(e)-[(dimethylamino)methylidene]amino]phenyl}-3-(1-hydroxy-2-methylpropan-2-yl)thiourea, Starbld0008439, Schembl1192514, Schembl20838797, Vnkylviititjcy-liclkqghsa-n
Molecular Formula
C15H21N5OS
Molecular Weight
319.4  g/mol
InChI Key
VNKYLVIITITJCY-UHFFFAOYSA-N

1 2D Structure

1429755-57-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
2.1.2 InChI
InChI=1S/C15H21N5OS/c1-15(2,9-21)19-14(22)18-12-5-6-13(11(7-12)8-16)17-10-20(3)4/h5-7,10,21H,9H2,1-4H3,(H2,18,19,22)
2.1.3 InChI Key
VNKYLVIITITJCY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(CO)NC(=S)NC1=CC(=C(C=C1)N=CN(C)C)C#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1429755-57-6

2. 1-{3-cyano-4-[(e)-[(dimethylamino)methylidene]amino]phenyl}-3-(1-hydroxy-2-methylpropan-2-yl)thiourea

3. Starbld0008439

4. Schembl1192514

5. Schembl20838797

6. Vnkylviititjcy-liclkqghsa-n

7. Vnkylviititjcy-uhfffaoysa-n

8. (e)-n'-(2-cyano -4-(3-(1-hydroxy-2-methylpropan-2-yl)thioureido)phenyl)-n,n-dimethylformimidamide

9. 1-(3-cyano-4-((dimethylamino)methyleneamino)phenyl)-3-(1-hydroxy-2-methylpropan-2-yl)thiourea

2.3 Create Date
2015-02-02
3 Chemical and Physical Properties
Molecular Weight 319.4 g/mol
Molecular Formula C15H21N5OS
XLogP30.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area116
Heavy Atom Count22
Formal Charge0
Complexity454
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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Note: None of the products will be supplied to countries in which this could be in conflict with existing patents. Further, any products under patent will be offered for R&D purposes only. However, the final responsibility lies with the buyer.

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