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

C20H14BrClN2OS — CID 19648826

IUPAC1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea
SMILESO=C(c1ccccc1)c1ccccc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C20H14BrClN2OS/c21-14-10-11-18(16(22)12-14)24-20(26)23-17-9-5-4-8-15(17)19(25)13-6-2-1-3-7-13/h1-12H,(H2,23,24,26)
InChIKeySVFNDSSFBQUXTI-UHFFFAOYSA-N
MW445.77 g/mol
LogP6.14
Rot. Bonds4

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

1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea (PubChem CID 19648826) has the molecular formula C20H14BrClN2OS and a molecular weight of 445.77 g/mol. Its IUPAC name is 1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea
PubChem CID19648826
Molecular FormulaC20H14BrClN2OS
Molecular Weight445.77 g/mol
Exact Mass443.97
IUPAC Name1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea
SMILESO=C(c1ccccc1)c1ccccc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C20H14BrClN2OS/c21-14-10-11-18(16(22)12-14)24-20(26)23-17-9-5-4-8-15(17)19(25)13-6-2-1-3-7-13/h1-12H,(H2,23,24,26)
InChIKeySVFNDSSFBQUXTI-UHFFFAOYSA-N
XLogP6.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.77
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-benzoylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19648807
(2-benzoyl-4-bromophenyl)thiourea
CID 169360025
1-[2-(4-chlorobenzoyl)phenyl]-3-phenylthiourea
CID 1235704
3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid
CID 2211503
1-(3-acetylphenyl)-3-(2-benzoylphenyl)thiourea
CID 19648824
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492
1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
CID 19687725
(4-bromo-2-chlorophenyl)urea
CID 60759349
5-bromo-2-[(2-chlorophenyl)carbamoylamino]benzoic acid
CID 62074134
1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea
CID 17300794
N-(2-benzoyl-4-bromophenyl)-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121041083

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea?
The IUPAC name of 1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea (CID 19648826) is 1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea.
What is the SMILES notation for 1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea?
The canonical SMILES for 1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea is O=C(c1ccccc1)c1ccccc1NC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea?
The InChIKey is SVFNDSSFBQUXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2OS/c21-14-10-11-18(16(22)12-14)24-20(26)23-17-9-5-4-8-15(17)19(25)13-6-2-1-3-7-13/h1-12H,(H2,23,24,26).
What are the key properties of 1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea?
1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea has a molecular weight of 445.77 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea is sourced from PubChem (CID 19648826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).