3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide

C12H14ClFN2OS — CID 62539285

IUPAC3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NCc1ccc(F)c(Cl)c1)C(N)=S
InChIInChI=1S/C12H14ClFN2OS/c1-12(2,10(15)18)11(17)16-6-7-3-4-9(14)8(13)5-7/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyYSPMTXJKWGZTNL-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.41
Rot. Bonds4

About 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide

3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 62539285) has the molecular formula C12H14ClFN2OS and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID62539285
Molecular FormulaC12H14ClFN2OS
Molecular Weight288.78 g/mol
Exact Mass288.05
IUPAC Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NCc1ccc(F)c(Cl)c1)C(N)=S
InChIInChI=1S/C12H14ClFN2OS/c1-12(2,10(15)18)11(17)16-6-7-3-4-9(14)8(13)5-7/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyYSPMTXJKWGZTNL-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide 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

3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266643
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-phenylpropanamide
CID 62538120
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
(2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide
CID 99828862
N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3,3-tetrafluoropropanamide
CID 103733439
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921
3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 55053279
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
CID 115166258
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide
CID 76921734
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide (CID 62539285) is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide is CC(C)(C(=O)NCc1ccc(F)c(Cl)c1)C(N)=S.
What is the InChIKey of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is YSPMTXJKWGZTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2OS/c1-12(2,10(15)18)11(17)16-6-7-3-4-9(14)8(13)5-7/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 288.78 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 62539285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).