2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide

C21H26N4OS — CID 12004958

IUPAC2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCC1
InChIInChI=1S/C21H26N4OS/c26-20(24-19-10-4-5-11-19)14-23-21(27)25(15-17-7-2-1-3-8-17)16-18-9-6-12-22-13-18/h1-3,6-9,12-13,19H,4-5,10-11,14-16H2,(H,23,27)(H,24,26)
InChIKeyKBZZYUXQRFEMAI-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.02
Rot. Bonds7

About 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide (PubChem CID 12004958) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide
PubChem CID12004958
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCC1
InChIInChI=1S/C21H26N4OS/c26-20(24-19-10-4-5-11-19)14-23-21(27)25(15-17-7-2-1-3-8-17)16-18-9-6-12-22-13-18/h1-3,6-9,12-13,19H,4-5,10-11,14-16H2,(H,23,27)(H,24,26)
InChIKeyKBZZYUXQRFEMAI-UHFFFAOYSA-N
XLogP3.02
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide?
The IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide (CID 12004958) is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide is O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCC1.
What is the InChIKey of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide?
The InChIKey is KBZZYUXQRFEMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c26-20(24-19-10-4-5-11-19)14-23-21(27)25(15-17-7-2-1-3-8-17)16-18-9-6-12-22-13-18/h1-3,6-9,12-13,19H,4-5,10-11,14-16H2,(H,23,27)(H,24,26).
What are the key properties of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide?
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide has a molecular weight of 382.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclopentylacetamide is sourced from PubChem (CID 12004958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).