N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide

C16H17N3OS2 — CID 889679

IUPACN-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccs1
InChIInChI=1S/C16H17N3OS2/c20-15(14-8-5-11-22-14)18-16(21)17-12-6-1-2-7-13(12)19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2,(H2,17,18,20,21)
InChIKeyQSBKHLSLBKPGBU-UHFFFAOYSA-N
MW331.47 g/mol
LogP3.48
Rot. Bonds3

About N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide

N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 889679) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID889679
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC NameN-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccs1
InChIInChI=1S/C16H17N3OS2/c20-15(14-8-5-11-22-14)18-16(21)17-12-6-1-2-7-13(12)19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2,(H2,17,18,20,21)
InChIKeyQSBKHLSLBKPGBU-UHFFFAOYSA-N
XLogP3.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide (CID 889679) is N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccs1.
What is the InChIKey of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is QSBKHLSLBKPGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c20-15(14-8-5-11-22-14)18-16(21)17-12-6-1-2-7-13(12)19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2,(H2,17,18,20,21).
What are the key properties of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 331.47 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 889679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).