4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide

C25H25N5O2S — CID 17104704

IUPAC4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1
InChIInChI=1S/C25H25N5O2S/c1-15(2)17-5-9-19(10-6-17)30-28-22-13-16(3)21(14-23(22)29-30)26-25(33)27-24(31)18-7-11-20(32-4)12-8-18/h5-15H,1-4H3,(H2,26,27,31,33)
InChIKeyQQHWJGCGOHWBQD-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.99
Rot. Bonds5

About 4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide

4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 17104704) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID17104704
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1
InChIInChI=1S/C25H25N5O2S/c1-15(2)17-5-9-19(10-6-17)30-28-22-13-16(3)21(14-23(22)29-30)26-25(33)27-24(31)18-7-11-20(32-4)12-8-18/h5-15H,1-4H3,(H2,26,27,31,33)
InChIKeyQQHWJGCGOHWBQD-UHFFFAOYSA-N
XLogP4.99
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 27235798
3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17115248
5-bromo-2-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17316758
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1336213
3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17117341
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 3375828
4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115316
4-[(2R)-butan-2-yl]oxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094105
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3,4-dimethylbenzamide
CID 1316133
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
CID 17117343

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (CID 17104704) is 4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1.
What is the InChIKey of 4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is QQHWJGCGOHWBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15(2)17-5-9-19(10-6-17)30-28-22-13-16(3)21(14-23(22)29-30)26-25(33)27-24(31)18-7-11-20(32-4)12-8-18/h5-15H,1-4H3,(H2,26,27,31,33).
What are the key properties of 4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 459.58 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17104704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).