N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide

C21H18BrN3O2S — CID 2725437

IUPACN-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide
SMILESCc1cc(Br)ccc1NC(=S)Nc1cccc(NC(=O)c2ccccc2O)c1
InChIInChI=1S/C21H18BrN3O2S/c1-13-11-14(22)9-10-18(13)25-21(28)24-16-6-4-5-15(12-16)23-20(27)17-7-2-3-8-19(17)26/h2-12,26H,1H3,(H,23,27)(H2,24,25,28)
InChIKeyUWQLAJRNGSJXRZ-UHFFFAOYSA-N
MW456.37 g/mol
LogP5.52
Rot. Bonds4

About N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide

N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide (PubChem CID 2725437) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide
PubChem CID2725437
Molecular FormulaC21H18BrN3O2S
Molecular Weight456.37 g/mol
Exact Mass455.03
IUPAC NameN-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide
SMILESCc1cc(Br)ccc1NC(=S)Nc1cccc(NC(=O)c2ccccc2O)c1
InChIInChI=1S/C21H18BrN3O2S/c1-13-11-14(22)9-10-18(13)25-21(28)24-16-6-4-5-15(12-16)23-20(27)17-7-2-3-8-19(17)26/h2-12,26H,1H3,(H,23,27)(H2,24,25,28)
InChIKeyUWQLAJRNGSJXRZ-UHFFFAOYSA-N
XLogP5.52
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide
CID 113220443
N'-(3-acetamidophenyl)-N-(4-bromo-2-methylphenyl)oxamide
CID 108526648
5-bromo-N-[(4-bromo-2-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 17112344
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
5-bromo-N-(4-bromo-2-methylphenyl)naphthalene-1-carboxamide
CID 3475796
2-hydroxy-N-[3-(phenylcarbamoylamino)phenyl]benzamide
CID 112810264
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
5-[(2-hydroxybenzoyl)amino]-2-methylbenzoic acid
CID 63654708
4-bromo-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64793271
1-amino-3-(4-bromo-2-methylphenyl)thiourea
CID 28934698
1-(4-bromo-2-methylphenyl)-3-(3-fluorophenyl)urea
CID 54911411
N-(4-bromo-2-methylphenyl)-3-fluoro-2-(methylamino)benzamide
CID 62649691

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide (CID 2725437) is N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide is Cc1cc(Br)ccc1NC(=S)Nc1cccc(NC(=O)c2ccccc2O)c1.
What is the InChIKey of N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide?
The InChIKey is UWQLAJRNGSJXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c1-13-11-14(22)9-10-18(13)25-21(28)24-16-6-4-5-15(12-16)23-20(27)17-7-2-3-8-19(17)26/h2-12,26H,1H3,(H,23,27)(H2,24,25,28).
What are the key properties of N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide?
N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide has a molecular weight of 456.37 g/mol, XLogP of 5.52, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-2-methylphenyl)carbamothioylamino]phenyl]-2-hydroxybenzamide is sourced from PubChem (CID 2725437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).