4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide

C20H17BrN2O4S — CID 17104219

IUPAC4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1ccc(O)c(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c1
InChIInChI=1S/C20H17BrN2O4S/c1-26-12-7-8-16(24)15(10-12)22-20(28)23-19(25)14-9-11-5-3-4-6-13(11)17(21)18(14)27-2/h3-10,24H,1-2H3,(H2,22,23,25,28)
InChIKeyKLFZIYAQDCACLQ-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.45
Rot. Bonds4

About 4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide

4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17104219) has the molecular formula C20H17BrN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is 4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID17104219
Molecular FormulaC20H17BrN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.01
IUPAC Name4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1ccc(O)c(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c1
InChIInChI=1S/C20H17BrN2O4S/c1-26-12-7-8-16(24)15(10-12)22-20(28)23-19(25)14-9-11-5-3-4-6-13(11)17(21)18(14)27-2/h3-10,24H,1-2H3,(H2,22,23,25,28)
InChIKeyKLFZIYAQDCACLQ-UHFFFAOYSA-N
XLogP4.45
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17103874
4-bromo-N-(2,4-dimethoxyphenyl)-3-methoxynaphthalene-2-carboxamide
CID 2235743
7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274177
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 137066807
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17315466
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315384
N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17315368
4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 17315415

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 17104219) is 4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is COc1ccc(O)c(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c1.
What is the InChIKey of 4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is KLFZIYAQDCACLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S/c1-26-12-7-8-16(24)15(10-12)22-20(28)23-19(25)14-9-11-5-3-4-6-13(11)17(21)18(14)27-2/h3-10,24H,1-2H3,(H2,22,23,25,28).
What are the key properties of 4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 461.34 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17104219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).