1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea

C28H29ClN6OS2 — CID 4233552

About 1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea

1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea (PubChem CID 4233552) has the molecular formula C28H29ClN6OS2 and a molecular weight of 565.17 g/mol. Its IUPAC name is 1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea
• PubChem CID: 4233552
• Molecular Formula: C28H29ClN6OS2
• Molecular Weight: 565.17 g/mol
• Exact Mass: 564.15
• IUPAC Name: 1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea
• SMILES: Cc1ccc(-n2c(SCC(=O)NNC(=S)Nc3ccc(Cl)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C28H29ClN6OS2/c1-18-5-15-23(16-6-18)35-25(19-7-9-20(10-8-19)28(2,3)4)32-34-27(35)38-17-24(36)31-33-26(37)30-22-13-11-21(29)12-14-22/h5-16H,17H2,1-4H3,(H,31,36)(H2,30,33,37)
• InChIKey: IZYMTEDFGGTFMW-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 83.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.17
LogP ≤ 5	6.30
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea?

The IUPAC name of 1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea (CID 4233552) is 1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea.

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

The canonical SMILES for 1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea is Cc1ccc(-n2c(SCC(=O)NNC(=S)Nc3ccc(Cl)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is IZYMTEDFGGTFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6OS2/c1-18-5-15-23(16-6-18)35-25(19-7-9-20(10-8-19)28(2,3)4)32-34-27(35)38-17-24(36)31-33-26(37)30-22-13-11-21(29)12-14-22/h5-16H,17H2,1-4H3,(H,31,36)(H2,30,33,37).

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

1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 565.17 g/mol, XLogP of 6.30, 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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 4233552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).