4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide

C12H16N2OS — CID 82116781

IUPAC4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide
SMILESCc1ccc(NC(=O)CC(C)C(N)=S)cc1
InChIInChI=1S/C12H16N2OS/c1-8-3-5-10(6-4-8)14-11(15)7-9(2)12(13)16/h3-6,9H,7H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyJVRAFNFBCSSNIP-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.25
Rot. Bonds4

About 4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide

4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide (PubChem CID 82116781) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide.

Molecular Properties

Compound Name4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide
PubChem CID82116781
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide
SMILESCc1ccc(NC(=O)CC(C)C(N)=S)cc1
InChIInChI=1S/C12H16N2OS/c1-8-3-5-10(6-4-8)14-11(15)7-9(2)12(13)16/h3-6,9H,7H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyJVRAFNFBCSSNIP-UHFFFAOYSA-N
XLogP2.25
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide 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

N,3-bis(4-methylphenyl)butanamide
CID 2750905
(3R)-N,3-bis(4-methylphenyl)butanamide
CID 7054484
1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea
CID 61122605
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
methyl (2R)-4-methyl-2-[[(3R)-3-methyl-5-(4-methylanilino)-5-oxopentanoyl]amino]pentanoate
CID 7321915
3-amino-N-(4-phenylphenyl)butanamide
CID 60835996
4-(3,5-dimethylphenyl)-3-methyl-N-(4-methylphenyl)butanamide
CID 2847488
3-amino-N-[4-(carbamoylamino)phenyl]butanamide;hydrochloride
CID 119701459
(2S)-2-(dimethylamino)-4-(4-methylanilino)-4-oxobutanoic acid
CID 748967
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
3-amino-N-(4-methylphenyl)propanamide;hydrochloride
CID 15558174
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide?
The IUPAC name of 4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide (CID 82116781) is 4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide.
What is the SMILES notation for 4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide?
The canonical SMILES for 4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide is Cc1ccc(NC(=O)CC(C)C(N)=S)cc1.
What is the InChIKey of 4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide?
The InChIKey is JVRAFNFBCSSNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8-3-5-10(6-4-8)14-11(15)7-9(2)12(13)16/h3-6,9H,7H2,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of 4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide?
4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide has a molecular weight of 236.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide is sourced from PubChem (CID 82116781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).