N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide

C24H23N5OS — CID 22779110

IUPACN-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)cc3n2)cc1
InChIInChI=1S/C24H23N5OS/c1-4-17-7-11-19(12-8-17)29-27-21-13-16(3)20(14-22(21)28-29)25-24(31)26-23(30)18-9-5-15(2)6-10-18/h5-14H,4H2,1-3H3,(H2,25,26,30,31)
InChIKeyDFWLSXSSFHORKV-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.73
Rot. Bonds4

About N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide

N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide (PubChem CID 22779110) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
PubChem CID22779110
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC NameN-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)cc3n2)cc1
InChIInChI=1S/C24H23N5OS/c1-4-17-7-11-19(12-8-17)29-27-21-13-16(3)20(14-22(21)28-29)25-24(31)26-23(30)18-9-5-15(2)6-10-18/h5-14H,4H2,1-3H3,(H2,25,26,30,31)
InChIKeyDFWLSXSSFHORKV-UHFFFAOYSA-N
XLogP4.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide 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

N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115214
4-ethyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17018365
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
N-[(2,4-dimethylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099918
4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 27235798
4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115316
5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 17115239
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide (CID 22779110) is N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide is CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide?
The InChIKey is DFWLSXSSFHORKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-4-17-7-11-19(12-8-17)29-27-21-13-16(3)20(14-22(21)28-29)25-24(31)26-23(30)18-9-5-15(2)6-10-18/h5-14H,4H2,1-3H3,(H2,25,26,30,31).
What are the key properties of N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide?
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide has a molecular weight of 429.55 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 22779110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).