1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea

C33H31F5N6OS2 — CID 163925216

About 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea

1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea (PubChem CID 163925216) has the molecular formula C33H31F5N6OS2 and a molecular weight of 686.78 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea
• PubChem CID: 163925216
• Molecular Formula: C33H31F5N6OS2
• Molecular Weight: 686.78 g/mol
• Exact Mass: 686.19
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea
• SMILES: Cc1ccc(C(C)C)c(-n2ccsc2=NC(=S)NCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C33H31F5N6OS2/c1-20(2)27-14-5-21(3)17-28(27)43-15-16-47-31(43)41-30(46)39-18-22(4)23-6-8-24(9-7-23)29-40-19-44(42-29)25-10-12-26(13-11-25)45-33(37,38)32(34,35)36/h5-17,19-20,22H,18H2,1-4H3,(H,39,46)
• InChIKey: RDWMOPIPPWWQJB-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.78
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea (CID 163925216) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea.

What is the SMILES notation for 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea?

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea is Cc1ccc(C(C)C)c(-n2ccsc2=NC(=S)NCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea?

The InChIKey is RDWMOPIPPWWQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F5N6OS2/c1-20(2)27-14-5-21(3)17-28(27)43-15-16-47-31(43)41-30(46)39-18-22(4)23-6-8-24(9-7-23)29-40-19-44(42-29)25-10-12-26(13-11-25)45-33(37,38)32(34,35)36/h5-17,19-20,22H,18H2,1-4H3,(H,39,46).

What are the key properties of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea?

1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea has a molecular weight of 686.78 g/mol, XLogP of 8.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea is sourced from PubChem (CID 163925216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).