1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea

C29H28F3N5O2S — CID 156901626

About 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea

1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 156901626) has the molecular formula C29H28F3N5O2S and a molecular weight of 567.64 g/mol. Its IUPAC name is 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
• PubChem CID: 156901626
• Molecular Formula: C29H28F3N5O2S
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.19
• IUPAC Name: 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
• SMILES: CC(C)c1ccccc1NC(=S)N/N=C/c1ccc(-c2cc(OCc3ccc(OC(F)(F)F)cc3)n(C)n2)cc1
• InChI: InChI=1S/C29H28F3N5O2S/c1-19(2)24-6-4-5-7-25(24)34-28(40)35-33-17-20-8-12-22(13-9-20)26-16-27(37(3)36-26)38-18-21-10-14-23(15-11-21)39-29(30,31)32/h4-17,19H,18H2,1-3H3,(H2,34,35,40)/b33-17+
• InChIKey: ADBHJBQRBSOOJD-ATZGPIRCSA-N
• XLogP: 7.01
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?

The IUPAC name of 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea (CID 156901626) is 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea.

What is the SMILES notation for 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?

The canonical SMILES for 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea is CC(C)c1ccccc1NC(=S)N/N=C/c1ccc(-c2cc(OCc3ccc(OC(F)(F)F)cc3)n(C)n2)cc1.

What is the InChIKey of 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?

The InChIKey is ADBHJBQRBSOOJD-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H28F3N5O2S/c1-19(2)24-6-4-5-7-25(24)34-28(40)35-33-17-20-8-12-22(13-9-20)26-16-27(37(3)36-26)38-18-21-10-14-23(15-11-21)39-29(30,31)32/h4-17,19H,18H2,1-3H3,(H2,34,35,40)/b33-17+.

What are the key properties of 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?

1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 567.64 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 156901626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).