2-bromo-3-phenylpropanethioamide

C9H10BrNS — CID 142775087

IUPAC2-bromo-3-phenylpropanethioamide
SMILESNC(=S)C(Br)Cc1ccccc1
InChIInChI=1S/C9H10BrNS/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12)
InChIKeyDHZKKHLLRFMVJK-UHFFFAOYSA-N
MW244.16 g/mol
LogP2.28
Rot. Bonds3

About 2-bromo-3-phenylpropanethioamide

2-bromo-3-phenylpropanethioamide (PubChem CID 142775087) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is 2-bromo-3-phenylpropanethioamide.

Molecular Properties

Compound Name2-bromo-3-phenylpropanethioamide
PubChem CID142775087
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC Name2-bromo-3-phenylpropanethioamide
SMILESNC(=S)C(Br)Cc1ccccc1
InChIInChI=1S/C9H10BrNS/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12)
InChIKeyDHZKKHLLRFMVJK-UHFFFAOYSA-N
XLogP2.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-3-phenylpropanethioamide 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

2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
(1R)-1-bromo-2-phenylethanamine
CID 164702405
(2S)-2-bromo-3-phenylpropanoyl chloride
CID 87208582
2-[(1R)-1-hydroxy-2-phenylethyl]benzamide
CID 91365302
1-(1-bromo-2-phenylethyl)-2-iodobenzene
CID 63529217
2-amino-N'-hydroxy-3-phenylpropanimidamide
CID 24972923
N-[(2S)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464830
N-[(2R)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464831
[2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene
CID 139805186
(3-bromo-3-chloro-2-methylpropyl)benzene
CID 69284055
[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea
CID 174398646

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-phenylpropanethioamide?
The IUPAC name of 2-bromo-3-phenylpropanethioamide (CID 142775087) is 2-bromo-3-phenylpropanethioamide.
What is the SMILES notation for 2-bromo-3-phenylpropanethioamide?
The canonical SMILES for 2-bromo-3-phenylpropanethioamide is NC(=S)C(Br)Cc1ccccc1.
What is the InChIKey of 2-bromo-3-phenylpropanethioamide?
The InChIKey is DHZKKHLLRFMVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12).
What are the key properties of 2-bromo-3-phenylpropanethioamide?
2-bromo-3-phenylpropanethioamide has a molecular weight of 244.16 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-phenylpropanethioamide is sourced from PubChem (CID 142775087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).