3-methyl-N-sulfanylidenebut-2-enamide

C5H7NOS — CID 123444427

IUPAC3-methyl-N-sulfanylidenebut-2-enamide
SMILESCC(C)=CC(=O)N=S
InChIInChI=1S/C5H7NOS/c1-4(2)3-5(7)6-8/h3H,1-2H3
InChIKeyAWCWBTZTYMPPRN-UHFFFAOYSA-N
MW129.18 g/mol
LogP1.21
Rot. Bonds1

About 3-methyl-N-sulfanylidenebut-2-enamide

3-methyl-N-sulfanylidenebut-2-enamide (PubChem CID 123444427) has the molecular formula C5H7NOS and a molecular weight of 129.18 g/mol. Its IUPAC name is 3-methyl-N-sulfanylidenebut-2-enamide.

Molecular Properties

Compound Name3-methyl-N-sulfanylidenebut-2-enamide
PubChem CID123444427
Molecular FormulaC5H7NOS
Molecular Weight129.18 g/mol
Exact Mass129.02
IUPAC Name3-methyl-N-sulfanylidenebut-2-enamide
SMILESCC(C)=CC(=O)N=S
InChIInChI=1S/C5H7NOS/c1-4(2)3-5(7)6-8/h3H,1-2H3
InChIKeyAWCWBTZTYMPPRN-UHFFFAOYSA-N
XLogP1.21
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methyl-N-sulfanylidenebut-2-enamide 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-methyl-N-sulfanylidenebut-2-enamide?
The IUPAC name of 3-methyl-N-sulfanylidenebut-2-enamide (CID 123444427) is 3-methyl-N-sulfanylidenebut-2-enamide.
What is the SMILES notation for 3-methyl-N-sulfanylidenebut-2-enamide?
The canonical SMILES for 3-methyl-N-sulfanylidenebut-2-enamide is CC(C)=CC(=O)N=S.
What is the InChIKey of 3-methyl-N-sulfanylidenebut-2-enamide?
The InChIKey is AWCWBTZTYMPPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS/c1-4(2)3-5(7)6-8/h3H,1-2H3.
What are the key properties of 3-methyl-N-sulfanylidenebut-2-enamide?
3-methyl-N-sulfanylidenebut-2-enamide has a molecular weight of 129.18 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-sulfanylidenebut-2-enamide is sourced from PubChem (CID 123444427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).