3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide

C14H10BrClN2O2S — CID 3967840

IUPAC3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(Br)c1
InChIInChI=1S/C14H10BrClN2O2S/c15-9-3-1-2-8(6-9)13(20)18-14(21)17-11-7-10(16)4-5-12(11)19/h1-7,19H,(H2,17,18,20,21)
InChIKeyKGJIMOHXZUUUBR-UHFFFAOYSA-N
MW385.67 g/mol
LogP3.93
Rot. Bonds2

About 3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide

3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide (PubChem CID 3967840) has the molecular formula C14H10BrClN2O2S and a molecular weight of 385.67 g/mol. Its IUPAC name is 3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
PubChem CID3967840
Molecular FormulaC14H10BrClN2O2S
Molecular Weight385.67 g/mol
Exact Mass383.93
IUPAC Name3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(Br)c1
InChIInChI=1S/C14H10BrClN2O2S/c15-9-3-1-2-8(6-9)13(20)18-14(21)17-11-7-10(16)4-5-12(11)19/h1-7,19H,(H2,17,18,20,21)
InChIKeyKGJIMOHXZUUUBR-UHFFFAOYSA-N
XLogP3.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.67
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Urea, 1-benzoyl-3-(o-hydroxyphenyl)-2-thio-
CID 872065
2,4-dichloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 884638
2-chloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 884879
Benzamide, N-(5-chloro-2-hydroxyphenyl)-
CID 459332
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 817114
2-chloro-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 2905590
2-(4-Bromophenyl)-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 483823
4-bromo-N-(5-chloro-2-hydroxyphenyl)benzamide
CID 868443
N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
CID 10295358
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide
CID 90204772
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 121459652
3-[4-[(5-Chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
CID 153772992

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide (CID 3967840) is 3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide?
The InChIKey is KGJIMOHXZUUUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O2S/c15-9-3-1-2-8(6-9)13(20)18-14(21)17-11-7-10(16)4-5-12(11)19/h1-7,19H,(H2,17,18,20,21).
What are the key properties of 3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide?
3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide has a molecular weight of 385.67 g/mol, XLogP of 3.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3967840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).