2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

C23H19Cl2N5OS — CID 17115214

IUPAC2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1
InChIInChI=1S/C23H19Cl2N5OS/c1-3-14-4-7-16(8-5-14)30-28-20-10-13(2)19(12-21(20)29-30)26-23(32)27-22(31)17-9-6-15(24)11-18(17)25/h4-12H,3H2,1-2H3,(H2,26,27,31,32)
InChIKeyDKLZUADHSASRON-UHFFFAOYSA-N
MW484.41 g/mol
LogP5.72
Rot. Bonds4

About 2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 17115214) has the molecular formula C23H19Cl2N5OS and a molecular weight of 484.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID17115214
Molecular FormulaC23H19Cl2N5OS
Molecular Weight484.41 g/mol
Exact Mass483.07
IUPAC Name2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1
InChIInChI=1S/C23H19Cl2N5OS/c1-3-14-4-7-16(8-5-14)30-28-20-10-13(2)19(12-21(20)29-30)26-23(32)27-22(31)17-9-6-15(24)11-18(17)25/h4-12H,3H2,1-2H3,(H2,26,27,31,32)
InChIKeyDKLZUADHSASRON-UHFFFAOYSA-N
XLogP5.72
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 55.72
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

3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 17115239
N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17314404
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 17314343
2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 17316815
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17115248
5-(2,3-dichlorophenyl)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
CID 17117300
4-ethyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17018365
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 17220518

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (CID 17115214) is 2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1.
What is the InChIKey of 2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is DKLZUADHSASRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5OS/c1-3-14-4-7-16(8-5-14)30-28-20-10-13(2)19(12-21(20)29-30)26-23(32)27-22(31)17-9-6-15(24)11-18(17)25/h4-12H,3H2,1-2H3,(H2,26,27,31,32).
What are the key properties of 2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 484.41 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17115214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).