1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea

C16H17BrN2S — CID 2731494

IUPAC1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C16H17BrN2S/c1-10-6-11(2)8-14(7-10)18-16(20)19-15-5-4-13(17)9-12(15)3/h4-9H,1-3H3,(H2,18,19,20)
InChIKeyJASDKOAAVUYRIJ-UHFFFAOYSA-N
MW349.30 g/mol
LogP5.18
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea

1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea (PubChem CID 2731494) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea
PubChem CID2731494
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C16H17BrN2S/c1-10-6-11(2)8-14(7-10)18-16(20)19-15-5-4-13(17)9-12(15)3/h4-9H,1-3H3,(H2,18,19,20)
InChIKeyJASDKOAAVUYRIJ-UHFFFAOYSA-N
XLogP5.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.30
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea (CID 2731494) is 1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)Nc2ccc(Br)cc2C)c1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is JASDKOAAVUYRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-10-6-11(2)8-14(7-10)18-16(20)19-15-5-4-13(17)9-12(15)3/h4-9H,1-3H3,(H2,18,19,20).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea?
1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 349.30 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 2731494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).