2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide

C14H9Br2ClN2O2S — CID 5254364

IUPAC2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccccc1Cl
InChIInChI=1S/C14H9Br2ClN2O2S/c15-9-5-7(6-10(16)12(9)20)18-14(22)19-13(21)8-3-1-2-4-11(8)17/h1-6,20H,(H2,18,19,21,22)
InChIKeyXCOOUSKRPOSEEC-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.70
Rot. Bonds2

About 2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide

2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide (PubChem CID 5254364) has the molecular formula C14H9Br2ClN2O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
PubChem CID5254364
Molecular FormulaC14H9Br2ClN2O2S
Molecular Weight464.57 g/mol
Exact Mass461.84
IUPAC Name2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccccc1Cl
InChIInChI=1S/C14H9Br2ClN2O2S/c15-9-5-7(6-10(16)12(9)20)18-14(22)19-13(21)8-3-1-2-4-11(8)17/h1-6,20H,(H2,18,19,21,22)
InChIKeyXCOOUSKRPOSEEC-UHFFFAOYSA-N
XLogP4.70
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 5254358
2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259058
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 91674612
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
2-bromo-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939197
2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 2278796
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2202028
N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 91674602
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1342378

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide (CID 5254364) is 2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide?
The InChIKey is XCOOUSKRPOSEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClN2O2S/c15-9-5-7(6-10(16)12(9)20)18-14(22)19-13(21)8-3-1-2-4-11(8)17/h1-6,20H,(H2,18,19,21,22).
What are the key properties of 2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide?
2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide has a molecular weight of 464.57 g/mol, XLogP of 4.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 5254364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).