N-butylethanethioamide

C6H13NS — CID 12810341

IUPACN-butylethanethioamide
SMILESCCCCNC(C)=S
InChIInChI=1S/C6H13NS/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)
InChIKeyOCRODJQDEQDAOM-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.72
Rot. Bonds3

About N-butylethanethioamide

N-butylethanethioamide (PubChem CID 12810341) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is N-butylethanethioamide.

Molecular Properties

Compound NameN-butylethanethioamide
PubChem CID12810341
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC NameN-butylethanethioamide
SMILESCCCCNC(C)=S
InChIInChI=1S/C6H13NS/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)
InChIKeyOCRODJQDEQDAOM-UHFFFAOYSA-N
XLogP1.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-butylethanethioamide 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-butylethanethioamide?
The IUPAC name of N-butylethanethioamide (CID 12810341) is N-butylethanethioamide.
What is the SMILES notation for N-butylethanethioamide?
The canonical SMILES for N-butylethanethioamide is CCCCNC(C)=S.
What is the InChIKey of N-butylethanethioamide?
The InChIKey is OCRODJQDEQDAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8).
What are the key properties of N-butylethanethioamide?
N-butylethanethioamide has a molecular weight of 131.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylethanethioamide is sourced from PubChem (CID 12810341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).