1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea

C27H28N6OS2 — CID 3787736

About 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea

1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea (PubChem CID 3787736) has the molecular formula C27H28N6OS2 and a molecular weight of 516.70 g/mol. Its IUPAC name is 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea
• PubChem CID: 3787736
• Molecular Formula: C27H28N6OS2
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.18
• IUPAC Name: 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea
• SMILES: CC(C)(C)c1ccc(-c2nnc(SCC(=O)NNC(=S)Nc3ccccc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C27H28N6OS2/c1-27(2,3)20-16-14-19(15-17-20)24-30-32-26(33(24)22-12-8-5-9-13-22)36-18-23(34)29-31-25(35)28-21-10-6-4-7-11-21/h4-17H,18H2,1-3H3,(H,29,34)(H2,28,31,35)
• InChIKey: ZBSOLHYVUUSNPK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 83.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea?

The IUPAC name of 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea (CID 3787736) is 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea.

What is the SMILES notation for 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea?

The canonical SMILES for 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea is CC(C)(C)c1ccc(-c2nnc(SCC(=O)NNC(=S)Nc3ccccc3)n2-c2ccccc2)cc1.

What is the InChIKey of 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea?

The InChIKey is ZBSOLHYVUUSNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS2/c1-27(2,3)20-16-14-19(15-17-20)24-30-32-26(33(24)22-12-8-5-9-13-22)36-18-23(34)29-31-25(35)28-21-10-6-4-7-11-21/h4-17H,18H2,1-3H3,(H,29,34)(H2,28,31,35).

What are the key properties of 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea?

1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea has a molecular weight of 516.70 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 3787736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).