2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide

C25H23Cl2N5O3S — CID 23821651

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide (PubChem CID 23821651) has the molecular formula C25H23Cl2N5O3S and a molecular weight of 544.46 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide
• PubChem CID: 23821651
• Molecular Formula: C25H23Cl2N5O3S
• Molecular Weight: 544.46 g/mol
• Exact Mass: 543.09
• IUPAC Name: 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide
• SMILES: COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3n2)cc1Cl
• InChI: InChI=1S/C25H23Cl2N5O3S/c1-13-9-20-21(31-32(30-20)16-5-6-22(34-4)18(26)10-16)11-19(13)28-25(36)29-23(33)12-35-17-7-14(2)24(27)15(3)8-17/h5-11H,12H2,1-4H3,(H2,28,29,33,36)
• InChIKey: NIQHMDATXUNEFN-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide?

The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide (CID 23821651) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide?

The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide is COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3n2)cc1Cl.

What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide?

The InChIKey is NIQHMDATXUNEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O3S/c1-13-9-20-21(31-32(30-20)16-5-6-22(34-4)18(26)10-16)11-19(13)28-25(36)29-23(33)12-35-17-7-14(2)24(27)15(3)8-17/h5-11H,12H2,1-4H3,(H2,28,29,33,36).

What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide?

2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide has a molecular weight of 544.46 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide is sourced from PubChem (CID 23821651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).