4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide

C25H18ClN5OS — CID 23096867

IUPAC4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
SMILESCc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN5OS/c1-15-13-21-22(30-31(29-21)23-8-4-6-16-5-2-3-7-19(16)23)14-20(15)27-25(33)28-24(32)17-9-11-18(26)12-10-17/h2-14H,1H3,(H2,27,28,32,33)
InChIKeyCYGJDTAMKRSVEB-UHFFFAOYSA-N
MW471.97 g/mol
LogP5.66
Rot. Bonds3

About 4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide

4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide (PubChem CID 23096867) has the molecular formula C25H18ClN5OS and a molecular weight of 471.97 g/mol. Its IUPAC name is 4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
PubChem CID23096867
Molecular FormulaC25H18ClN5OS
Molecular Weight471.97 g/mol
Exact Mass471.09
IUPAC Name4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
SMILESCc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN5OS/c1-15-13-21-22(30-31(29-21)23-8-4-6-16-5-2-3-7-19(16)23)14-20(15)27-25(33)28-24(32)17-9-11-18(26)12-10-17/h2-14H,1H3,(H2,27,28,32,33)
InChIKeyCYGJDTAMKRSVEB-UHFFFAOYSA-N
XLogP5.66
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide 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

3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 21167931
2-(4-chlorophenyl)sulfanyl-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)acetamide
CID 23095277
5-chloro-2-methoxy-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)benzamide
CID 22781544
5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 17314343
N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2,2-diphenylacetamide
CID 23096402
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2,2-diphenylpropanamide
CID 23098158
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
CID 2067775
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide (CID 23096867) is 4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide is Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide?
The InChIKey is CYGJDTAMKRSVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5OS/c1-15-13-21-22(30-31(29-21)23-8-4-6-16-5-2-3-7-19(16)23)14-20(15)27-25(33)28-24(32)17-9-11-18(26)12-10-17/h2-14H,1H3,(H2,27,28,32,33).
What are the key properties of 4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide?
4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide has a molecular weight of 471.97 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 23096867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).