(E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal

C12H15NOS — CID 143995757

IUPAC(E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal
SMILESC/C(=C\C=O)CNc1ccc(C)c(S)c1
InChIInChI=1S/C12H15NOS/c1-9(5-6-14)8-13-11-4-3-10(2)12(15)7-11/h3-7,13,15H,8H2,1-2H3/b9-5+
InChIKeyIFIMNEQODQZYIB-WEVVVXLNSA-N
MW221.32 g/mol
LogP2.84
Rot. Bonds4

About (E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal

(E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal (PubChem CID 143995757) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is (E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal.

Molecular Properties

Compound Name(E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal
PubChem CID143995757
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name(E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal
SMILESC/C(=C\C=O)CNc1ccc(C)c(S)c1
InChIInChI=1S/C12H15NOS/c1-9(5-6-14)8-13-11-4-3-10(2)12(15)7-11/h3-7,13,15H,8H2,1-2H3/b9-5+
InChIKeyIFIMNEQODQZYIB-WEVVVXLNSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[(E)-3-chloro-2-methylprop-2-enyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 106437984
2-(3,4-dimethylanilino)acetamide
CID 28580413
N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline
CID 106437613
ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
CID 163328951
2-(3,4-dimethylanilino)-N-methylacetamide
CID 28580460
(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid
CID 103233560
(2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal
CID 130192705
N,N-dimethyl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 54940880
N-[5-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-methylphenyl]acetamide
CID 60536365
2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
CID 60703975
2-(3,4-dimethylanilino)-1-(4-methylphenyl)ethanone
CID 82119902
1-[4-(2-oxopropylamino)anilino]propan-2-one
CID 141317857

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal?
The IUPAC name of (E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal (CID 143995757) is (E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal.
What is the SMILES notation for (E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal?
The canonical SMILES for (E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal is C/C(=C\C=O)CNc1ccc(C)c(S)c1.
What is the InChIKey of (E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal?
The InChIKey is IFIMNEQODQZYIB-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9(5-6-14)8-13-11-4-3-10(2)12(15)7-11/h3-7,13,15H,8H2,1-2H3/b9-5+.
What are the key properties of (E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal?
(E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal has a molecular weight of 221.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal is sourced from PubChem (CID 143995757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).