1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea

C27H28N6OS — CID 89381980

About 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea

1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 89381980) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 89381980
• Molecular Formula: C27H28N6OS
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.20
• IUPAC Name: 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: Cc1ccc(-n2cnc(-c3ccc(NC(=O)NC(=S)Nc4ccccc4C(C)(C)C)cc3)n2)cc1
• InChI: InChI=1S/C27H28N6OS/c1-18-9-15-21(16-10-18)33-17-28-24(32-33)19-11-13-20(14-12-19)29-25(34)31-26(35)30-23-8-6-5-7-22(23)27(2,3)4/h5-17H,1-4H3,(H3,29,30,31,34,35)
• InChIKey: GTGGOBYJFUECHY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 83.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea (CID 89381980) is 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea is Cc1ccc(-n2cnc(-c3ccc(NC(=O)NC(=S)Nc4ccccc4C(C)(C)C)cc3)n2)cc1.

What is the InChIKey of 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is GTGGOBYJFUECHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-18-9-15-21(16-10-18)33-17-28-24(32-33)19-11-13-20(14-12-19)29-25(34)31-26(35)30-23-8-6-5-7-22(23)27(2,3)4/h5-17H,1-4H3,(H3,29,30,31,34,35).

What are the key properties of 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 484.63 g/mol, XLogP of 6.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-tert-butylphenyl)carbamothioyl]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 89381980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).