4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide

C27H22BrN5O2S — CID 17315415

IUPAC4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc2ccccc2c1Br
InChIInChI=1S/C27H22BrN5O2S/c1-15-8-10-18(11-9-15)33-31-22-12-16(2)21(14-23(22)32-33)29-27(36)30-26(34)20-13-17-6-4-5-7-19(17)24(28)25(20)35-3/h4-14H,1-3H3,(H2,29,30,34,36)
InChIKeyKXFWKCWNUYGGFR-UHFFFAOYSA-N
MW560.48 g/mol
LogP6.09
Rot. Bonds4

About 4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide

4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 17315415) has the molecular formula C27H22BrN5O2S and a molecular weight of 560.48 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
PubChem CID17315415
Molecular FormulaC27H22BrN5O2S
Molecular Weight560.48 g/mol
Exact Mass559.07
IUPAC Name4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc2ccccc2c1Br
InChIInChI=1S/C27H22BrN5O2S/c1-15-8-10-18(11-9-15)33-31-22-12-16(2)21(14-23(22)32-33)29-27(36)30-26(34)20-13-17-6-4-5-7-19(17)24(28)25(20)35-3/h4-14H,1-3H3,(H2,29,30,34,36)
InChIKeyKXFWKCWNUYGGFR-UHFFFAOYSA-N
XLogP6.09
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.48
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17103874
2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1336213
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21168897
4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315384
5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 17314343
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
5-bromo-2-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17316758
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-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
3-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)naphthalene-2-carboxamide
CID 1345807

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of 4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide (CID 17315415) is 4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc2ccccc2c1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is KXFWKCWNUYGGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O2S/c1-15-8-10-18(11-9-15)33-31-22-12-16(2)21(14-23(22)32-33)29-27(36)30-26(34)20-13-17-6-4-5-7-19(17)24(28)25(20)35-3/h4-14H,1-3H3,(H2,29,30,34,36).
What are the key properties of 4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide?
4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 560.48 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 17315415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).