1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C31H35F3N6O2S — CID 152732884

About 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 152732884) has the molecular formula C31H35F3N6O2S and a molecular weight of 612.72 g/mol. Its IUPAC name is 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 152732884
• Molecular Formula: C31H35F3N6O2S
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.25
• IUPAC Name: 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: Cc1ccc(SNCCNC(=O)NCCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1
• InChI: InChI=1S/C31H35F3N6O2S/c1-21(2)27-19-22(3)6-15-28(27)43-38-18-17-36-30(41)35-16-4-5-23-7-9-24(10-8-23)29-37-20-40(39-29)25-11-13-26(14-12-25)42-31(32,33)34/h6-15,19-21,38H,4-5,16-18H2,1-3H3,(H2,35,36,41)
• InChIKey: ZXZLIMCCPUWYMV-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 152732884) is 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

What is the SMILES notation for 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The canonical SMILES for 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is Cc1ccc(SNCCNC(=O)NCCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1.

What is the InChIKey of 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is ZXZLIMCCPUWYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O2S/c1-21(2)27-19-22(3)6-15-28(27)43-38-18-17-36-30(41)35-16-4-5-23-7-9-24(10-8-23)29-37-20-40(39-29)25-11-13-26(14-12-25)42-31(32,33)34/h6-15,19-21,38H,4-5,16-18H2,1-3H3,(H2,35,36,41).

What are the key properties of 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 612.72 g/mol, XLogP of 6.79, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 152732884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).