3-[butyl(methyl)amino]propanethioamide

C8H18N2S — CID 24704160

IUPAC3-[butyl(methyl)amino]propanethioamide
SMILESCCCCN(C)CCC(N)=S
InChIInChI=1S/C8H18N2S/c1-3-4-6-10(2)7-5-8(9)11/h3-7H2,1-2H3,(H2,9,11)
InChIKeyNSURSNUNTZWZPU-UHFFFAOYSA-N
MW174.31 g/mol
LogP1.39
Rot. Bonds6

About 3-[butyl(methyl)amino]propanethioamide

3-[butyl(methyl)amino]propanethioamide (PubChem CID 24704160) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[butyl(methyl)amino]propanethioamide
PubChem CID24704160
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name3-[butyl(methyl)amino]propanethioamide
SMILESCCCCN(C)CCC(N)=S
InChIInChI=1S/C8H18N2S/c1-3-4-6-10(2)7-5-8(9)11/h3-7H2,1-2H3,(H2,9,11)
InChIKeyNSURSNUNTZWZPU-UHFFFAOYSA-N
XLogP1.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[butyl(methyl)amino]propanethioamide 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 3-[butyl(methyl)amino]propanethioamide?
The IUPAC name of 3-[butyl(methyl)amino]propanethioamide (CID 24704160) is 3-[butyl(methyl)amino]propanethioamide.
What is the SMILES notation for 3-[butyl(methyl)amino]propanethioamide?
The canonical SMILES for 3-[butyl(methyl)amino]propanethioamide is CCCCN(C)CCC(N)=S.
What is the InChIKey of 3-[butyl(methyl)amino]propanethioamide?
The InChIKey is NSURSNUNTZWZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-3-4-6-10(2)7-5-8(9)11/h3-7H2,1-2H3,(H2,9,11).
What are the key properties of 3-[butyl(methyl)amino]propanethioamide?
3-[butyl(methyl)amino]propanethioamide has a molecular weight of 174.31 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]propanethioamide is sourced from PubChem (CID 24704160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).