1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea

C16H17BrN2S — CID 8654833

IUPAC1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N[C@@H](C)c2ccccc2Br)cc1
InChIInChI=1S/C16H17BrN2S/c1-11-7-9-13(10-8-11)19-16(20)18-12(2)14-5-3-4-6-15(14)17/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyACLKBFGGLFNHRU-LBPRGKRZSA-N
MW349.30 g/mol
LogP4.81
Rot. Bonds3

About 1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea

1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea (PubChem CID 8654833) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea
PubChem CID8654833
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N[C@@H](C)c2ccccc2Br)cc1
InChIInChI=1S/C16H17BrN2S/c1-11-7-9-13(10-8-11)19-16(20)18-12(2)14-5-3-4-6-15(14)17/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyACLKBFGGLFNHRU-LBPRGKRZSA-N
XLogP4.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea 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-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
CID 8657829
2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-(4-methylphenyl)acetamide
CID 81378691
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea
CID 8677480
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
CID 100744119
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
2-(2-bromophenyl)-2-hydroxy-N-(4-methylphenyl)acetamide
CID 141424634
1-(4-chlorophenyl)-3-[(1R)-1-(2-chlorophenyl)ethyl]thiourea
CID 8676014
1-(dimethoxymethyl)-3-(4-methylphenyl)thiourea
CID 3896761
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea (CID 8654833) is 1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)N[C@@H](C)c2ccccc2Br)cc1.
What is the InChIKey of 1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea?
The InChIKey is ACLKBFGGLFNHRU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-11-7-9-13(10-8-11)19-16(20)18-12(2)14-5-3-4-6-15(14)17/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea?
1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea has a molecular weight of 349.30 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 8654833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).