3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide

C17H16FN5OS — CID 135178250

IUPAC3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CC(n3cnc4cc(F)ccc43)C2)cn1
InChIInChI=1S/C17H16FN5OS/c1-24-16-5-3-12(7-19-16)21-17(25)22-8-13(9-22)23-10-20-14-6-11(18)2-4-15(14)23/h2-7,10,13H,8-9H2,1H3,(H,21,25)
InChIKeyZHBICPIDSXBJOS-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.83
Rot. Bonds3

About 3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide

3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide (PubChem CID 135178250) has the molecular formula C17H16FN5OS and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide.

Molecular Properties

Compound Name3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide
PubChem CID135178250
Molecular FormulaC17H16FN5OS
Molecular Weight357.41 g/mol
Exact Mass357.11
IUPAC Name3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CC(n3cnc4cc(F)ccc43)C2)cn1
InChIInChI=1S/C17H16FN5OS/c1-24-16-5-3-12(7-19-16)21-17(25)22-8-13(9-22)23-10-20-14-6-11(18)2-4-15(14)23/h2-7,10,13H,8-9H2,1H3,(H,21,25)
InChIKeyZHBICPIDSXBJOS-UHFFFAOYSA-N
XLogP2.83
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 43814425
4-(5-fluorobenzimidazol-1-yl)-N-phenylpiperidine-1-carbothioamide
CID 1462301
3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane
CID 142391793
ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine
CID 142381618
N-(6-methoxy-3-pyridinyl)piperidine-1-carbothioamide
CID 123262554
(6-methoxy-3-pyridinyl)thiourea
CID 43148919
2-chloro-7-fluoro-N-(6-methoxy-3-pyridinyl)quinoline-3-carboxamide
CID 110301899
4-bromo-1-cyclopropyl-N-(6-methoxy-3-pyridinyl)pyrrole-2-carboxamide
CID 43640546
5-fluoro-1-[1-(6-methoxy-3-pyridinyl)azetidin-3-yl]-3-methylindole
CID 153405999
N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide
CID 123725874
5-fluoro-1-(1-propan-2-ylpiperidin-3-yl)benzimidazole
CID 141100470
2-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide
CID 51291677

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide?
The IUPAC name of 3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide (CID 135178250) is 3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide.
What is the SMILES notation for 3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide?
The canonical SMILES for 3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide is COc1ccc(NC(=S)N2CC(n3cnc4cc(F)ccc43)C2)cn1.
What is the InChIKey of 3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide?
The InChIKey is ZHBICPIDSXBJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5OS/c1-24-16-5-3-12(7-19-16)21-17(25)22-8-13(9-22)23-10-20-14-6-11(18)2-4-15(14)23/h2-7,10,13H,8-9H2,1H3,(H,21,25).
What are the key properties of 3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide?
3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide has a molecular weight of 357.41 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluorobenzimidazol-1-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide is sourced from PubChem (CID 135178250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).