3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide

C16H15BrN2OS — CID 62877573

IUPAC3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide
SMILESNC(=S)C(C(=O)NCc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C16H15BrN2OS/c17-13-8-4-5-11(9-13)10-19-16(20)14(15(18)21)12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,18,21)(H,19,20)
InChIKeyCITYJQFUYLSWHS-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.14
Rot. Bonds5

About 3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide

3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide (PubChem CID 62877573) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide
PubChem CID62877573
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide
SMILESNC(=S)C(C(=O)NCc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C16H15BrN2OS/c17-13-8-4-5-11(9-13)10-19-16(20)14(15(18)21)12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,18,21)(H,19,20)
InChIKeyCITYJQFUYLSWHS-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.14
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-bromophenyl)methyl]-2-phenyl-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

N'-benzyl-2-phenylpropanediamide
CID 57080466
4-amino-N-[(3-bromophenyl)methyl]-4-phenylbutanamide
CID 63324005
(2R)-2-amino-N-[(3-bromophenyl)methyl]-3-hydroxypropanamide;hydrochloride
CID 142480144
(2S)-2-amino-N-[(3-bromophenyl)methyl]butanamide;hydrochloride
CID 119279834
3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876860
3-amino-N-(2,2-dimethylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877060
3-amino-N-(3-ethylphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62876522
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529
3-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-2-phenyl-3-sulfanylidenepropanamide
CID 106399276
N-[(3-bromophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78916794
(2S)-2-amino-N-[(3-bromophenyl)methyl]hexanamide
CID 103831227
2-(aminomethyl)-N-[(3-bromophenyl)methyl]pentanamide
CID 65229446

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide (CID 62877573) is 3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide is NC(=S)C(C(=O)NCc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
The InChIKey is CITYJQFUYLSWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c17-13-8-4-5-11(9-13)10-19-16(20)14(15(18)21)12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,18,21)(H,19,20).
What are the key properties of 3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide has a molecular weight of 363.28 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-bromophenyl)methyl]-2-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 62877573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).