4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide

C21H19BrN2O2S — CID 17103874

IUPAC4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cc(C)ccc2C)cc2ccccc2c1Br
InChIInChI=1S/C21H19BrN2O2S/c1-12-8-9-13(2)17(10-12)23-21(27)24-20(25)16-11-14-6-4-5-7-15(14)18(22)19(16)26-3/h4-11H,1-3H3,(H2,23,24,25,27)
InChIKeyPXVVDAFAKWCRLM-UHFFFAOYSA-N
MW443.37 g/mol
LogP5.35
Rot. Bonds3

About 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide

4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17103874) has the molecular formula C21H19BrN2O2S and a molecular weight of 443.37 g/mol. Its IUPAC name is 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID17103874
Molecular FormulaC21H19BrN2O2S
Molecular Weight443.37 g/mol
Exact Mass442.04
IUPAC Name4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cc(C)ccc2C)cc2ccccc2c1Br
InChIInChI=1S/C21H19BrN2O2S/c1-12-8-9-13(2)17(10-12)23-21(27)24-20(25)16-11-14-6-4-5-7-15(14)18(22)19(16)26-3/h4-11H,1-3H3,(H2,23,24,25,27)
InChIKeyPXVVDAFAKWCRLM-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'}

Analyze 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 17315415
4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315384
4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17104219
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
N-[(2,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 883609
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
4-bromo-N-(4-iodo-2-methylphenyl)-3-methoxynaphthalene-2-carboxamide
CID 17117485
4-bromo-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316549
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 17103874) is 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2cc(C)ccc2C)cc2ccccc2c1Br.
What is the InChIKey of 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is PXVVDAFAKWCRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2S/c1-12-8-9-13(2)17(10-12)23-21(27)24-20(25)16-11-14-6-4-5-7-15(14)18(22)19(16)26-3/h4-11H,1-3H3,(H2,23,24,25,27).
What are the key properties of 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
4-bromo-N-[(2,5-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 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17103874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).