CAS 106649-95-0

1 2D Structure

CAS 106649-95-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-N'-sulfamoylpropanimidamide

2.1.2 InChI

InChI=1S/C3H8ClN3O2S/c4-2-1-3(5)7-10(6,8)9/h1-2H2,(H2,5,7)(H2,6,8,9)

2.1.3 InChI Key

QZFCNUHDVLMXDA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCl)C(=NS(=O)(=O)N)N

2.1.5 Isomeric SMILES

C(CCl)/C(=N/S(=O)(=O)N)/N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 106492-70-0

2. N-sulphamyl-3-chloropropioamidine

3. 3-chloro-n'-sulfamoylpropanimidamide

4. Schembl17726960

5. Akos006294949

6. Akos024367245

7. 92c700

8. A911256

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₃H₈ClN₃O₂S
Molecular Weight	185.63 g/mol
XLogP3	-1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	185.0025754 g/mol
Monoisotopic Mass	185.0025754 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	216
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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