N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide

C17H17N3O2S2 — CID 87848249

IUPACN-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide
SMILESN#CCNC(=O)C(CNC(=O)c1ccsc1)SCc1ccccc1
InChIInChI=1S/C17H17N3O2S2/c18-7-8-19-17(22)15(24-11-13-4-2-1-3-5-13)10-20-16(21)14-6-9-23-12-14/h1-6,9,12,15H,8,10-11H2,(H,19,22)(H,20,21)
InChIKeyGBRNDRMJHKSVOO-UHFFFAOYSA-N
MW359.48 g/mol
LogP2.42
Rot. Bonds8

About N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide

N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 87848249) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide
PubChem CID87848249
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC NameN-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide
SMILESN#CCNC(=O)C(CNC(=O)c1ccsc1)SCc1ccccc1
InChIInChI=1S/C17H17N3O2S2/c18-7-8-19-17(22)15(24-11-13-4-2-1-3-5-13)10-20-16(21)14-6-9-23-12-14/h1-6,9,12,15H,8,10-11H2,(H,19,22)(H,20,21)
InChIKeyGBRNDRMJHKSVOO-UHFFFAOYSA-N
XLogP2.42
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide
CID 57170740
N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide
CID 87850179
tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate
CID 87848807
N-[2-(2-fluorophenyl)-2-hydroxyethyl]thiophene-3-carboxamide
CID 111566262
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 91428295
N-(4-phenylbutan-2-yl)thiophene-3-carboxamide
CID 78803823
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
N-(2-chloro-3-methoxypropyl)thiophene-3-carboxamide
CID 114298911
N-[4-(cyanomethylamino)-4-oxo-3-phenylsulfanylbutyl]benzamide
CID 57024632
N-(2-methoxy-2-thiophen-3-ylethyl)thiophene-3-carboxamide
CID 71804732
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-3-carboxamide
CID 97416773
(2R)-2-benzylsulfanyl-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]propanamide
CID 51958555

Frequently Asked Questions

What is the IUPAC name of N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide (CID 87848249) is N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide is N#CCNC(=O)C(CNC(=O)c1ccsc1)SCc1ccccc1.
What is the InChIKey of N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is GBRNDRMJHKSVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c18-7-8-19-17(22)15(24-11-13-4-2-1-3-5-13)10-20-16(21)14-6-9-23-12-14/h1-6,9,12,15H,8,10-11H2,(H,19,22)(H,20,21).
What are the key properties of N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide?
N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 359.48 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 87848249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).