N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide

C21H19BrN2O2S — CID 5094297

IUPACN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C21H19BrN2O2S/c1-12-8-16(22)9-13(2)19(12)23-21(27)24-20(25)17-10-14-6-4-5-7-15(14)11-18(17)26-3/h4-11H,1-3H3,(H2,23,24,25,27)
InChIKeyWBCMTEPGCYJMAK-UHFFFAOYSA-N
MW443.37 g/mol
LogP5.35
Rot. Bonds3

About N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide

N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 5094297) has the molecular formula C21H19BrN2O2S and a molecular weight of 443.37 g/mol. Its IUPAC name is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID5094297
Molecular FormulaC21H19BrN2O2S
Molecular Weight443.37 g/mol
Exact Mass442.04
IUPAC NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C21H19BrN2O2S/c1-12-8-16(22)9-13(2)19(12)23-21(27)24-20(25)17-10-14-6-4-5-7-15(14)11-18(17)26-3/h4-11H,1-3H3,(H2,23,24,25,27)
InChIKeyWBCMTEPGCYJMAK-UHFFFAOYSA-N
XLogP5.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 55.35
H-Bond Donors ≤ 52
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-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1322242
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
CID 2279651
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1346793
4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 91673634
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21216515
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1396157
diethyl 5-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 21212606
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide
CID 1343934
N'-(2-bromobenzoyl)-3-methoxynaphthalene-2-carbohydrazide
CID 2712122
N-(2-ethyl-6-methylphenyl)-3-methoxynaphthalene-2-carboxamide
CID 801526

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 5094297) is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is WBCMTEPGCYJMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2S/c1-12-8-16(22)9-13(2)19(12)23-21(27)24-20(25)17-10-14-6-4-5-7-15(14)11-18(17)26-3/h4-11H,1-3H3,(H2,23,24,25,27).
What are the key properties of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 443.37 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 5094297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).