1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

C31H29F5N6O2S — CID 118898392

About 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (PubChem CID 118898392) has the molecular formula C31H29F5N6O2S and a molecular weight of 644.67 g/mol. Its IUPAC name is 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• PubChem CID: 118898392
• Molecular Formula: C31H29F5N6O2S
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.20
• IUPAC Name: 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• SMILES: Cc1ccc(C(C)C)c(NC(=S)NC(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)C(F)(F)F)cc5)n4)cc3C2)c1
• InChI: InChI=1S/C31H29F5N6O2S/c1-17(2)25-11-4-18(3)12-26(25)39-29(45)40-28(43)38-22-14-19-5-6-20(13-21(19)15-22)27-37-16-42(41-27)23-7-9-24(10-8-23)44-31(35,36)30(32,33)34/h4-13,16-17,22H,14-15H2,1-3H3,(H3,38,39,40,43,45)
• InChIKey: HQNCFNZMUPYATH-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The IUPAC name of 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (CID 118898392) is 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea.

What is the SMILES notation for 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The canonical SMILES for 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is Cc1ccc(C(C)C)c(NC(=S)NC(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)C(F)(F)F)cc5)n4)cc3C2)c1.

What is the InChIKey of 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The InChIKey is HQNCFNZMUPYATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5N6O2S/c1-17(2)25-11-4-18(3)12-26(25)39-29(45)40-28(43)38-22-14-19-5-6-20(13-21(19)15-22)27-37-16-42(41-27)23-7-9-24(10-8-23)44-31(35,36)30(32,33)34/h4-13,16-17,22H,14-15H2,1-3H3,(H3,38,39,40,43,45).

What are the key properties of 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea has a molecular weight of 644.67 g/mol, XLogP of 7.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is sourced from PubChem (CID 118898392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).