1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea

C16H16BrClN2S — CID 8677480

IUPAC1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@H](C)c1ccccc1Br
InChIInChI=1S/C16H16BrClN2S/c1-10-14(18)8-5-9-15(10)20-16(21)19-11(2)12-6-3-4-7-13(12)17/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyKQBZGKZFIOHMIR-LLVKDONJSA-N
MW383.74 g/mol
LogP5.46
Rot. Bonds3

About 1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea

1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea (PubChem CID 8677480) has the molecular formula C16H16BrClN2S and a molecular weight of 383.74 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea
PubChem CID8677480
Molecular FormulaC16H16BrClN2S
Molecular Weight383.74 g/mol
Exact Mass381.99
IUPAC Name1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@H](C)c1ccccc1Br
InChIInChI=1S/C16H16BrClN2S/c1-10-14(18)8-5-9-15(10)20-16(21)19-11(2)12-6-3-4-7-13(12)17/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyKQBZGKZFIOHMIR-LLVKDONJSA-N
XLogP5.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.74
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-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-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676120
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8629060
1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3753284
1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 8654833
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232692
1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657853
N-[1-(2-bromophenyl)ethyl]-2-chlorobenzamide
CID 42998565
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149814

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea (CID 8677480) is 1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea is Cc1c(Cl)cccc1NC(=S)N[C@H](C)c1ccccc1Br.
What is the InChIKey of 1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea?
The InChIKey is KQBZGKZFIOHMIR-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16BrClN2S/c1-10-14(18)8-5-9-15(10)20-16(21)19-11(2)12-6-3-4-7-13(12)17/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea?
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea has a molecular weight of 383.74 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 8677480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).