3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

C23H20ClN5OS — CID 17104671

IUPAC3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4)cc3n2)cc1
InChIInChI=1S/C23H20ClN5OS/c1-3-15-7-9-18(10-8-15)29-27-20-11-14(2)19(13-21(20)28-29)25-23(31)26-22(30)16-5-4-6-17(24)12-16/h4-13H,3H2,1-2H3,(H2,25,26,30,31)
InChIKeyQBCPIKSVJWEFBH-UHFFFAOYSA-N
MW449.97 g/mol
LogP5.07
Rot. Bonds4

About 3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 17104671) has the molecular formula C23H20ClN5OS and a molecular weight of 449.97 g/mol. Its IUPAC name is 3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID17104671
Molecular FormulaC23H20ClN5OS
Molecular Weight449.97 g/mol
Exact Mass449.11
IUPAC Name3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4)cc3n2)cc1
InChIInChI=1S/C23H20ClN5OS/c1-3-15-7-9-18(10-8-15)29-27-20-11-14(2)19(13-21(20)28-29)25-23(31)26-22(30)16-5-4-6-17(24)12-16/h4-13H,3H2,1-2H3,(H2,25,26,30,31)
InChIKeyQBCPIKSVJWEFBH-UHFFFAOYSA-N
XLogP5.07
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-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

2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115214
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-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 21168828
3-chloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]benzamide
CID 1333527
3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 23988877
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17115248
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (CID 17104671) is 3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4)cc3n2)cc1.
What is the InChIKey of 3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is QBCPIKSVJWEFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS/c1-3-15-7-9-18(10-8-15)29-27-20-11-14(2)19(13-21(20)28-29)25-23(31)26-22(30)16-5-4-6-17(24)12-16/h4-13H,3H2,1-2H3,(H2,25,26,30,31).
What are the key properties of 3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 449.97 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17104671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).