N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide

C15H13BrN2O2S — CID 91674602

IUPACN-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C15H13BrN2O2S/c1-9-7-11(8-12(16)13(9)19)17-15(21)18-14(20)10-5-3-2-4-6-10/h2-8,19H,1H3,(H2,17,18,20,21)
InChIKeyLJKYYXRERLHSIL-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.59
Rot. Bonds2

About N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide

N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide (PubChem CID 91674602) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide
PubChem CID91674602
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC NameN-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C15H13BrN2O2S/c1-9-7-11(8-12(16)13(9)19)17-15(21)18-14(20)10-5-3-2-4-6-10/h2-8,19H,1H3,(H2,17,18,20,21)
InChIKeyLJKYYXRERLHSIL-UHFFFAOYSA-N
XLogP3.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.59
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

5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 91674612
N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
CID 2279651
N-[(4-bromo-3-chlorophenyl)carbamothioyl]benzamide
CID 2731170
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
N-(3-bromo-4-hydroxy-5-methylphenyl)-3-methoxybenzamide
CID 91674531
2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
CID 5254364
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 5153728
N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-4-phenylbenzamide
CID 1344932
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 54781857
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17114635

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide (CID 91674602) is N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide is Cc1cc(NC(=S)NC(=O)c2ccccc2)cc(Br)c1O.
What is the InChIKey of N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide?
The InChIKey is LJKYYXRERLHSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-9-7-11(8-12(16)13(9)19)17-15(21)18-14(20)10-5-3-2-4-6-10/h2-8,19H,1H3,(H2,17,18,20,21).
What are the key properties of N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide?
N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide has a molecular weight of 365.25 g/mol, XLogP of 3.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 91674602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).