1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea

C25H22F3N5OS — CID 123265014

IUPAC1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea
SMILESN/C(=N\C=N\c1ccc(OC(F)(F)F)cc1)c1ccc(C2CC2NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C25H22F3N5OS/c26-25(27,28)34-20-12-10-18(11-13-20)30-15-31-23(29)17-8-6-16(7-9-17)21-14-22(21)33-24(35)32-19-4-2-1-3-5-19/h1-13,15,21-22H,14H2,(H2,29,30,31)(H2,32,33,35)
InChIKeyJBULETZVQNMZAV-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.49
Rot. Bonds7

About 1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea

1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea (PubChem CID 123265014) has the molecular formula C25H22F3N5OS and a molecular weight of 497.55 g/mol. Its IUPAC name is 1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea
PubChem CID123265014
Molecular FormulaC25H22F3N5OS
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Name1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea
SMILESN/C(=N\C=N\c1ccc(OC(F)(F)F)cc1)c1ccc(C2CC2NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C25H22F3N5OS/c26-25(27,28)34-20-12-10-18(11-13-20)30-15-31-23(29)17-8-6-16(7-9-17)21-14-22(21)33-24(35)32-19-4-2-1-3-5-19/h1-13,15,21-22H,14H2,(H2,29,30,31)(H2,32,33,35)
InChIKeyJBULETZVQNMZAV-UHFFFAOYSA-N
XLogP5.49
TPSA84.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea?
The IUPAC name of 1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea (CID 123265014) is 1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea?
The canonical SMILES for 1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea is N/C(=N\C=N\c1ccc(OC(F)(F)F)cc1)c1ccc(C2CC2NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea?
The InChIKey is JBULETZVQNMZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5OS/c26-25(27,28)34-20-12-10-18(11-13-20)30-15-31-23(29)17-8-6-16(7-9-17)21-14-22(21)33-24(35)32-19-4-2-1-3-5-19/h1-13,15,21-22H,14H2,(H2,29,30,31)(H2,32,33,35).
What are the key properties of 1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea?
1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea has a molecular weight of 497.55 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea is sourced from PubChem (CID 123265014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).