2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide

C19H25N3OS2 — CID 3510119

IUPAC2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide
SMILESCCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C19H25N3OS2/c1-2-3-11-20-18(23)13-21-19(24)22(15-17-10-7-12-25-17)14-16-8-5-4-6-9-16/h4-10,12H,2-3,11,13-15H2,1H3,(H,20,23)(H,21,24)
InChIKeyALWHCICLIAVCHT-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.54
Rot. Bonds9

About 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide

2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide (PubChem CID 3510119) has the molecular formula C19H25N3OS2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide.

Molecular Properties

Compound Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide
PubChem CID3510119
Molecular FormulaC19H25N3OS2
Molecular Weight375.56 g/mol
Exact Mass375.14
IUPAC Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide
SMILESCCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C19H25N3OS2/c1-2-3-11-20-18(23)13-21-19(24)22(15-17-10-7-12-25-17)14-16-8-5-4-6-9-16/h4-10,12H,2-3,11,13-15H2,1H3,(H,20,23)(H,21,24)
InChIKeyALWHCICLIAVCHT-UHFFFAOYSA-N
XLogP3.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide?
The IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide (CID 3510119) is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide.
What is the SMILES notation for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide?
The canonical SMILES for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide is CCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide?
The InChIKey is ALWHCICLIAVCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS2/c1-2-3-11-20-18(23)13-21-19(24)22(15-17-10-7-12-25-17)14-16-8-5-4-6-9-16/h4-10,12H,2-3,11,13-15H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide?
2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide has a molecular weight of 375.56 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide is sourced from PubChem (CID 3510119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).