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

C30H27F3N6OS2 — CID 154039641

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

1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]thiourea (PubChem CID 154039641) has the molecular formula C30H27F3N6OS2 and a molecular weight of 608.72 g/mol. Its IUPAC name is 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]thiourea
• PubChem CID: 154039641
• Molecular Formula: C30H27F3N6OS2
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.16
• IUPAC Name: 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]thiourea
• SMILES: Cc1csc(=NC(=S)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1-c1ccccc1C(C)C
• InChI: InChI=1S/C30H27F3N6OS2/c1-19(2)25-6-4-5-7-26(25)39-20(3)17-42-29(39)36-28(41)34-16-21-8-10-22(11-9-21)27-35-18-38(37-27)23-12-14-24(15-13-23)40-30(31,32)33/h4-15,17-19H,16H2,1-3H3,(H,34,41)
• InChIKey: BBOHDDNJAVMVQK-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]thiourea?

The IUPAC name of 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]thiourea (CID 154039641) is 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]thiourea.

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

The canonical SMILES for 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]thiourea is Cc1csc(=NC(=S)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1-c1ccccc1C(C)C.

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

The InChIKey is BBOHDDNJAVMVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6OS2/c1-19(2)25-6-4-5-7-26(25)39-20(3)17-42-29(39)36-28(41)34-16-21-8-10-22(11-9-21)27-35-18-38(37-27)23-12-14-24(15-13-23)40-30(31,32)33/h4-15,17-19H,16H2,1-3H3,(H,34,41).

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

1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]thiourea has a molecular weight of 608.72 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]thiourea is sourced from PubChem (CID 154039641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).