1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea

C17H18BrClN2S — CID 17300794

IUPAC1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea
SMILESCCCCc1ccccc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H18BrClN2S/c1-2-3-6-12-7-4-5-8-15(12)20-17(22)21-16-10-9-13(18)11-14(16)19/h4-5,7-11H,2-3,6H2,1H3,(H2,20,21,22)
InChIKeyPOPAREGWYOCHMX-UHFFFAOYSA-N
MW397.77 g/mol
LogP6.25
Rot. Bonds5

About 1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea (PubChem CID 17300794) has the molecular formula C17H18BrClN2S and a molecular weight of 397.77 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea
PubChem CID17300794
Molecular FormulaC17H18BrClN2S
Molecular Weight397.77 g/mol
Exact Mass396.01
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea
SMILESCCCCc1ccccc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H18BrClN2S/c1-2-3-6-12-7-4-5-8-15(12)20-17(22)21-16-10-9-13(18)11-14(16)19/h4-5,7-11H,2-3,6H2,1H3,(H2,20,21,22)
InChIKeyPOPAREGWYOCHMX-UHFFFAOYSA-N
XLogP6.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.77
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
CID 19687725
1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea
CID 17299089
1-(4-bromo-2-chlorophenyl)-3-octylthiourea
CID 19651039
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
CID 19651304
1-(4-bromo-2-ethylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19687705
1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679605
1-(4-bromo-2-chlorophenyl)-3-(1-phenylpropyl)thiourea
CID 19675328
zinc bis(N-(2-butylphenyl)carbamodithioate)
CID 87339212
(2-butylphenyl)carbamodithioic acid;tungsten
CID 174689067
1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea
CID 19648826
1-(4-bromo-2-ethylphenyl)-3-(2,3-dimethylphenyl)thiourea
CID 19687710
3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea
CID 17299786

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea (CID 17300794) is 1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea is CCCCc1ccccc1NC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea?
The InChIKey is POPAREGWYOCHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2S/c1-2-3-6-12-7-4-5-8-15(12)20-17(22)21-16-10-9-13(18)11-14(16)19/h4-5,7-11H,2-3,6H2,1H3,(H2,20,21,22).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea has a molecular weight of 397.77 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea is sourced from PubChem (CID 17300794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).