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

C25H24ClN5OS — CID 17115248

IUPAC3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1Cl
InChIInChI=1S/C25H24ClN5OS/c1-14(2)17-7-9-19(10-8-17)31-29-22-11-16(4)21(13-23(22)30-31)27-25(33)28-24(32)18-6-5-15(3)20(26)12-18/h5-14H,1-4H3,(H2,27,28,32,33)
InChIKeySIZVBXFWYBKIAM-UHFFFAOYSA-N
MW478.02 g/mol
LogP5.94
Rot. Bonds4

About 3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide

3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 17115248) has the molecular formula C25H24ClN5OS and a molecular weight of 478.02 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID17115248
Molecular FormulaC25H24ClN5OS
Molecular Weight478.02 g/mol
Exact Mass477.14
IUPAC Name3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1Cl
InChIInChI=1S/C25H24ClN5OS/c1-14(2)17-7-9-19(10-8-17)31-29-22-11-16(4)21(13-23(22)30-31)27-25(33)28-24(32)18-6-5-15(3)20(26)12-18/h5-14H,1-4H3,(H2,27,28,32,33)
InChIKeySIZVBXFWYBKIAM-UHFFFAOYSA-N
XLogP5.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 55.94
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

4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1333387
5-bromo-2-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17316758
3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17117341
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
N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 3375828
4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 27235798
N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 43913923
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1296893
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (CID 17115248) is 3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is SIZVBXFWYBKIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5OS/c1-14(2)17-7-9-19(10-8-17)31-29-22-11-16(4)21(13-23(22)30-31)27-25(33)28-24(32)18-6-5-15(3)20(26)12-18/h5-14H,1-4H3,(H2,27,28,32,33).
What are the key properties of 3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 478.02 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17115248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).