1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea

C17H12F3N5OS — CID 86665428

IUPAC1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea
SMILESCn1cnc2c(NC(=S)Nc3ccc(C#N)cc3OC(F)(F)F)cccc21
InChIInChI=1S/C17H12F3N5OS/c1-25-9-22-15-12(3-2-4-13(15)25)24-16(27)23-11-6-5-10(8-21)7-14(11)26-17(18,19)20/h2-7,9H,1H3,(H2,23,24,27)
InChIKeyUINVDSQXSFRTDI-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.15
Rot. Bonds3

About 1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea

1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea (PubChem CID 86665428) has the molecular formula C17H12F3N5OS and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea
PubChem CID86665428
Molecular FormulaC17H12F3N5OS
Molecular Weight391.38 g/mol
Exact Mass391.07
IUPAC Name1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea
SMILESCn1cnc2c(NC(=S)Nc3ccc(C#N)cc3OC(F)(F)F)cccc21
InChIInChI=1S/C17H12F3N5OS/c1-25-9-22-15-12(3-2-4-13(15)25)24-16(27)23-11-6-5-10(8-21)7-14(11)26-17(18,19)20/h2-7,9H,1H3,(H2,23,24,27)
InChIKeyUINVDSQXSFRTDI-UHFFFAOYSA-N
XLogP4.15
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea?
The IUPAC name of 1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea (CID 86665428) is 1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea.
What is the SMILES notation for 1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea?
The canonical SMILES for 1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea is Cn1cnc2c(NC(=S)Nc3ccc(C#N)cc3OC(F)(F)F)cccc21.
What is the InChIKey of 1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea?
The InChIKey is UINVDSQXSFRTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5OS/c1-25-9-22-15-12(3-2-4-13(15)25)24-16(27)23-11-6-5-10(8-21)7-14(11)26-17(18,19)20/h2-7,9H,1H3,(H2,23,24,27).
What are the key properties of 1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea?
1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea has a molecular weight of 391.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-2-(trifluoromethoxy)phenyl]-3-(1-methylbenzimidazol-4-yl)thiourea is sourced from PubChem (CID 86665428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).