2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide

C14H21N3OS — CID 114653751

IUPAC2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide
SMILESNC(=S)c1cccn1CC(=O)NC1CCCCCC1
InChIInChI=1S/C14H21N3OS/c15-14(19)12-8-5-9-17(12)10-13(18)16-11-6-3-1-2-4-7-11/h5,8-9,11H,1-4,6-7,10H2,(H2,15,19)(H,16,18)
InChIKeySMPYWLLSPJLEFL-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.96
Rot. Bonds4

About 2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide

2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide (PubChem CID 114653751) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide
PubChem CID114653751
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide
SMILESNC(=S)c1cccn1CC(=O)NC1CCCCCC1
InChIInChI=1S/C14H21N3OS/c15-14(19)12-8-5-9-17(12)10-13(18)16-11-6-3-1-2-4-7-11/h5,8-9,11H,1-4,6-7,10H2,(H2,15,19)(H,16,18)
InChIKeySMPYWLLSPJLEFL-UHFFFAOYSA-N
XLogP1.96
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide 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

[2-(cyclohexylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3977392
1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324704
N-cycloheptyl-2-(1-oxoisoquinolin-2-yl)acetamide
CID 22334244
2-(5-carbamothioylindol-1-yl)-N-cyclopropylacetamide
CID 107920614
1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324219
2-[4-(aminomethyl)triazol-1-yl]-N-cyclooctylacetamide
CID 115458881
2-(2-carbamothioylpyrrol-1-yl)-N-cyclopropylpropanamide
CID 114653992
N-cyclohexyl-2-(2-oxo-3-propylimidazol-1-yl)acetamide
CID 116624888
2-[4-(aminomethyl)triazol-1-yl]-N-cycloheptylacetamide
CID 55029706
2-(4-acetamidoindol-1-yl)-N-cyclohexylacetamide
CID 71829005
2-(6-bromo-4-oxoquinolin-1-yl)-N-cyclooctylacetamide
CID 100737684
2-(6-chloroindol-1-yl)-N-cyclohexylacetamide
CID 115590568

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide?
The IUPAC name of 2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide (CID 114653751) is 2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide.
What is the SMILES notation for 2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide?
The canonical SMILES for 2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide is NC(=S)c1cccn1CC(=O)NC1CCCCCC1.
What is the InChIKey of 2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide?
The InChIKey is SMPYWLLSPJLEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c15-14(19)12-8-5-9-17(12)10-13(18)16-11-6-3-1-2-4-7-11/h5,8-9,11H,1-4,6-7,10H2,(H2,15,19)(H,16,18).
What are the key properties of 2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide?
2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide has a molecular weight of 279.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide is sourced from PubChem (CID 114653751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).