1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea

C30H29F3N6O2S — CID 118898359

About 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea

1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea (PubChem CID 118898359) has the molecular formula C30H29F3N6O2S and a molecular weight of 594.66 g/mol. Its IUPAC name is 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea
• PubChem CID: 118898359
• Molecular Formula: C30H29F3N6O2S
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.20
• IUPAC Name: 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea
• SMILES: CC(C)c1ccccc1NC(=S)NC(=O)NC1CCc2cc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)ccc2C1
• InChI: InChI=1S/C30H29F3N6O2S/c1-18(2)25-5-3-4-6-26(25)36-29(42)37-28(40)35-22-10-9-19-15-21(8-7-20(19)16-22)27-34-17-39(38-27)23-11-13-24(14-12-23)41-30(31,32)33/h3-8,11-15,17-18,22H,9-10,16H2,1-2H3,(H3,35,36,37,40,42)
• InChIKey: GCLVWOXORLXYAQ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea?

The IUPAC name of 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea (CID 118898359) is 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea.

What is the SMILES notation for 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea?

The canonical SMILES for 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea is CC(C)c1ccccc1NC(=S)NC(=O)NC1CCc2cc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)ccc2C1.

What is the InChIKey of 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea?

The InChIKey is GCLVWOXORLXYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2S/c1-18(2)25-5-3-4-6-26(25)36-29(42)37-28(40)35-22-10-9-19-15-21(8-7-20(19)16-22)27-34-17-39(38-27)23-11-13-24(14-12-23)41-30(31,32)33/h3-8,11-15,17-18,22H,9-10,16H2,1-2H3,(H3,35,36,37,40,42).

What are the key properties of 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea?

1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea has a molecular weight of 594.66 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea is sourced from PubChem (CID 118898359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).