3-methylpentanethioamide

C6H13NS — CID 54078997

IUPAC3-methylpentanethioamide
SMILESCCC(C)CC(N)=S
InChIInChI=1S/C6H13NS/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
InChIKeyMLSRNWLQISGUGC-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.71
Rot. Bonds3

About 3-methylpentanethioamide

3-methylpentanethioamide (PubChem CID 54078997) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 3-methylpentanethioamide.

Molecular Properties

Compound Name3-methylpentanethioamide
PubChem CID54078997
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name3-methylpentanethioamide
SMILESCCC(C)CC(N)=S
InChIInChI=1S/C6H13NS/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
InChIKeyMLSRNWLQISGUGC-UHFFFAOYSA-N
XLogP1.71
TPSA26.02 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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methylhexanethioamide
CID 62266402
3-ethylpentanethioamide
CID 82925647
(3R)-5-amino-3-methyl-5-sulfanylidenepentanamide
CID 173060911
3-[butan-2-yl(methyl)amino]butanethioamide
CID 60913502
3-[2-hydroxyethyl(methyl)amino]pentanethioamide
CID 60960763
3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
3-(diethylamino)butanethioamide
CID 60913330
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methylpentanamide
CID 114874782
4-methyl-2-methylidenehexanamide
CID 87496757
3-ethoxypentanethioamide
CID 43175214
3-[methyl(2-methylpropyl)amino]butanethioamide
CID 60913501
3-[methyl(2-methylbutyl)amino]-3-phenylpropanethioamide
CID 62779626

Frequently Asked Questions

What is the IUPAC name of 3-methylpentanethioamide?
The IUPAC name of 3-methylpentanethioamide (CID 54078997) is 3-methylpentanethioamide.
What is the SMILES notation for 3-methylpentanethioamide?
The canonical SMILES for 3-methylpentanethioamide is CCC(C)CC(N)=S.
What is the InChIKey of 3-methylpentanethioamide?
The InChIKey is MLSRNWLQISGUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8).
What are the key properties of 3-methylpentanethioamide?
3-methylpentanethioamide has a molecular weight of 131.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentanethioamide is sourced from PubChem (CID 54078997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).