5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide

C25H17BrClN5OS — CID 17314343

IUPAC5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
SMILESCc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1cccc2c(Br)cccc12
InChIInChI=1S/C25H17BrClN5OS/c1-14-12-22-23(31-32(30-22)16-10-8-15(27)9-11-16)13-21(14)28-25(34)29-24(33)19-6-2-5-18-17(19)4-3-7-20(18)26/h2-13H,1H3,(H2,28,29,33,34)
InChIKeySBFQKXCEDUNGEK-UHFFFAOYSA-N
MW550.87 g/mol
LogP6.42
Rot. Bonds3

About 5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide

5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17314343) has the molecular formula C25H17BrClN5OS and a molecular weight of 550.87 g/mol. Its IUPAC name is 5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID17314343
Molecular FormulaC25H17BrClN5OS
Molecular Weight550.87 g/mol
Exact Mass549.00
IUPAC Name5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
SMILESCc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1cccc2c(Br)cccc12
InChIInChI=1S/C25H17BrClN5OS/c1-14-12-22-23(31-32(30-22)16-10-8-15(27)9-11-16)13-21(14)28-25(34)29-24(33)19-6-2-5-18-17(19)4-3-7-20(18)26/h2-13H,1H3,(H2,28,29,33,34)
InChIKeySBFQKXCEDUNGEK-UHFFFAOYSA-N
XLogP6.42
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1336213
2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115214
5-bromo-N-[(4-bromo-2-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 17112344
4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 17315415
5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
CID 4503555
N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17314404
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 1336482
4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 23096867
5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1345965
4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid
CID 91673644
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide (CID 17314343) is 5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide is Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1cccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is SBFQKXCEDUNGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClN5OS/c1-14-12-22-23(31-32(30-22)16-10-8-15(27)9-11-16)13-21(14)28-25(34)29-24(33)19-6-2-5-18-17(19)4-3-7-20(18)26/h2-13H,1H3,(H2,28,29,33,34).
What are the key properties of 5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide?
5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 550.87 g/mol, XLogP of 6.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17314343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).