2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide

C21H27N3OS2 — CID 4048421

IUPAC2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CNC(=S)N(Cc1cccs1)C1CCCC1)c1ccccc1
InChIInChI=1S/C21H27N3OS2/c1-16(17-8-3-2-4-9-17)23-20(25)14-22-21(26)24(18-10-5-6-11-18)15-19-12-7-13-27-19/h2-4,7-9,12-13,16,18H,5-6,10-11,14-15H2,1H3,(H,22,26)(H,23,25)
InChIKeyBUVGWEILTIAXOX-UHFFFAOYSA-N
MW401.60 g/mol
LogP4.24
Rot. Bonds7

About 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide

2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide (PubChem CID 4048421) has the molecular formula C21H27N3OS2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide
PubChem CID4048421
Molecular FormulaC21H27N3OS2
Molecular Weight401.60 g/mol
Exact Mass401.16
IUPAC Name2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CNC(=S)N(Cc1cccs1)C1CCCC1)c1ccccc1
InChIInChI=1S/C21H27N3OS2/c1-16(17-8-3-2-4-9-17)23-20(25)14-22-21(26)24(18-10-5-6-11-18)15-19-12-7-13-27-19/h2-4,7-9,12-13,16,18H,5-6,10-11,14-15H2,1H3,(H,22,26)(H,23,25)
InChIKeyBUVGWEILTIAXOX-UHFFFAOYSA-N
XLogP4.24
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 54.24
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-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide (CID 4048421) is 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide is CC(NC(=O)CNC(=S)N(Cc1cccs1)C1CCCC1)c1ccccc1.
What is the InChIKey of 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide?
The InChIKey is BUVGWEILTIAXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS2/c1-16(17-8-3-2-4-9-17)23-20(25)14-22-21(26)24(18-10-5-6-11-18)15-19-12-7-13-27-19/h2-4,7-9,12-13,16,18H,5-6,10-11,14-15H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide?
2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide has a molecular weight of 401.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 4048421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).