N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide

C10H13N3O3S3 — CID 87927606

IUPACN-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide
SMILESCSCC(NS(=O)(=O)c1cccs1)C(=O)NCC#N
InChIInChI=1S/C10H13N3O3S3/c1-17-7-8(10(14)12-5-4-11)13-19(15,16)9-3-2-6-18-9/h2-3,6,8,13H,5,7H2,1H3,(H,12,14)
InChIKeyRWIGMXXWRCOLHY-UHFFFAOYSA-N
MW319.43 g/mol
LogP0.40
Rot. Bonds7

About N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide

N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide (PubChem CID 87927606) has the molecular formula C10H13N3O3S3 and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide
PubChem CID87927606
Molecular FormulaC10H13N3O3S3
Molecular Weight319.43 g/mol
Exact Mass319.01
IUPAC NameN-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide
SMILESCSCC(NS(=O)(=O)c1cccs1)C(=O)NCC#N
InChIInChI=1S/C10H13N3O3S3/c1-17-7-8(10(14)12-5-4-11)13-19(15,16)9-3-2-6-18-9/h2-3,6,8,13H,5,7H2,1H3,(H,12,14)
InChIKeyRWIGMXXWRCOLHY-UHFFFAOYSA-N
XLogP0.40
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 46361169
N-propyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 46820888
(2R)-N-[(4-chlorophenyl)methyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 92714827
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
N-(3-chloro-2-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22430597
N-[cyano(phenyl)methyl]thiophene-2-sulfonamide
CID 3833145
(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanoic acid
CID 61173993
N-(2-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 126458163
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15989595
(2S)-N-(3,5-dimethylphenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 92726709
(2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 92656215

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide?
The IUPAC name of N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide (CID 87927606) is N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide?
The canonical SMILES for N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide is CSCC(NS(=O)(=O)c1cccs1)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide?
The InChIKey is RWIGMXXWRCOLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S3/c1-17-7-8(10(14)12-5-4-11)13-19(15,16)9-3-2-6-18-9/h2-3,6,8,13H,5,7H2,1H3,(H,12,14).
What are the key properties of N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide?
N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide has a molecular weight of 319.43 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide is sourced from PubChem (CID 87927606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).