5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide

C20H17BrN2O2S — CID 1345965

IUPAC5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESCc1cc(O)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1C
InChIInChI=1S/C20H17BrN2O2S/c1-11-9-17(18(24)10-12(11)2)22-20(26)23-19(25)15-7-3-6-14-13(15)5-4-8-16(14)21/h3-10,24H,1-2H3,(H2,22,23,25,26)
InChIKeyKVYINHYHMYTNEC-UHFFFAOYSA-N
MW429.34 g/mol
LogP5.05
Rot. Bonds2

About 5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide

5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 1345965) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is 5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID1345965
Molecular FormulaC20H17BrN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.02
IUPAC Name5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESCc1cc(O)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1C
InChIInChI=1S/C20H17BrN2O2S/c1-11-9-17(18(24)10-12(11)2)22-20(26)23-19(25)15-7-3-6-14-13(15)5-4-8-16(14)21/h3-10,24H,1-2H3,(H2,22,23,25,26)
InChIKeyKVYINHYHMYTNEC-UHFFFAOYSA-N
XLogP5.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 55.05
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

5-bromo-N-(2-hydroxy-4,5-dimethylphenyl)naphthalene-1-carboxamide
CID 3491041
5-bromo-N-[(4-bromo-2-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 17112344
5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 91674612
4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid
CID 91673644
5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid
CID 4513114
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2202028
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861
5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 17314343
2-bromo-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1016508
5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3970551
5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17314369
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 1344884

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide (CID 1345965) is 5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide is Cc1cc(O)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1C.
What is the InChIKey of 5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is KVYINHYHMYTNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/c1-11-9-17(18(24)10-12(11)2)22-20(26)23-19(25)15-7-3-6-14-13(15)5-4-8-16(14)21/h3-10,24H,1-2H3,(H2,22,23,25,26).
What are the key properties of 5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide?
5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 429.34 g/mol, XLogP of 5.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 1345965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).