5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide

C19H14Br2N2O2S — CID 91674612

IUPAC5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc(Br)c1O
InChIInChI=1S/C19H14Br2N2O2S/c1-10-8-11(9-16(21)17(10)24)22-19(26)23-18(25)14-6-2-5-13-12(14)4-3-7-15(13)20/h2-9,24H,1H3,(H2,22,23,25,26)
InChIKeyKLEJVXFMRFHREB-UHFFFAOYSA-N
MW494.21 g/mol
LogP5.51
Rot. Bonds2

About 5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide

5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 91674612) has the molecular formula C19H14Br2N2O2S and a molecular weight of 494.21 g/mol. Its IUPAC name is 5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID91674612
Molecular FormulaC19H14Br2N2O2S
Molecular Weight494.21 g/mol
Exact Mass491.91
IUPAC Name5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc(Br)c1O
InChIInChI=1S/C19H14Br2N2O2S/c1-10-8-11(9-16(21)17(10)24)22-19(26)23-18(25)14-6-2-5-13-12(14)4-3-7-15(13)20/h2-9,24H,1H3,(H2,22,23,25,26)
InChIKeyKLEJVXFMRFHREB-UHFFFAOYSA-N
XLogP5.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.21
LogP ≤ 55.51
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-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2202028
5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1345965
N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 91674602
5-bromo-N-[(4-bromo-2-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 17112344
4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid
CID 91673644
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4629263
2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
CID 5254364
2-bromo-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1016508
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 882008
5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid
CID 4513114
5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4501388

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide (CID 91674612) is 5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide is Cc1cc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc(Br)c1O.
What is the InChIKey of 5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is KLEJVXFMRFHREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2N2O2S/c1-10-8-11(9-16(21)17(10)24)22-19(26)23-18(25)14-6-2-5-13-12(14)4-3-7-15(13)20/h2-9,24H,1H3,(H2,22,23,25,26).
What are the key properties of 5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide?
5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 494.21 g/mol, XLogP of 5.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 91674612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).