4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione

C12H7F3N4OS — CID 178073534

IUPAC4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione
SMILESFc1ccc(-c2cnc(OC(F)F)cn2)c2[nH]c(=S)[nH]c12
InChIInChI=1S/C12H7F3N4OS/c13-6-2-1-5(9-10(6)19-12(21)18-9)7-3-17-8(4-16-7)20-11(14)15/h1-4,11H,(H2,18,19,21)
InChIKeyDJSMSHVUKPVSST-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.42
Rot. Bonds3

About 4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione

4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione (PubChem CID 178073534) has the molecular formula C12H7F3N4OS and a molecular weight of 312.28 g/mol. Its IUPAC name is 4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione
PubChem CID178073534
Molecular FormulaC12H7F3N4OS
Molecular Weight312.28 g/mol
Exact Mass312.03
IUPAC Name4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione
SMILESFc1ccc(-c2cnc(OC(F)F)cn2)c2[nH]c(=S)[nH]c12
InChIInChI=1S/C12H7F3N4OS/c13-6-2-1-5(9-10(6)19-12(21)18-9)7-3-17-8(4-16-7)20-11(14)15/h1-4,11H,(H2,18,19,21)
InChIKeyDJSMSHVUKPVSST-UHFFFAOYSA-N
XLogP3.42
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1H-indole
CID 178072913
2-(difluoromethoxy)-5-[2-(difluoromethoxy)-4-fluorophenyl]pyrazine
CID 178073304
7-chloro-4-[5-(difluoromethoxy)pyrazin-2-yl]-3-fluoro-2H-indazole
CID 178073356
4-[5-(difluoromethyl)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazol-2-one
CID 178072799
7-chloro-4-[5-(difluoromethoxy)pyrazin-2-yl]-1H-indazole
CID 178073465
6-chloro-3-[5-(difluoromethoxy)pyrazin-2-yl]-2-fluorophenol
CID 178073095
3-bromo-4-[5-(difluoromethoxy)pyrazin-2-yl]-7-methyl-1H-indole
CID 178073123
2-(difluoromethoxy)-5-(2-methoxy-4-methylphenyl)pyrazine
CID 178073329
4-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-7-fluoro-1H-indazole
CID 178072806
4-cyclopropyl-7-[5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one
CID 178073300
4-chloro-2-(difluoromethoxy)-5-fluoropyridine
CID 118822771
2-(2,4-dichlorophenyl)-5-(difluoromethoxy)pyridine
CID 170837762

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione (CID 178073534) is 4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione is Fc1ccc(-c2cnc(OC(F)F)cn2)c2[nH]c(=S)[nH]c12.
What is the InChIKey of 4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is DJSMSHVUKPVSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4OS/c13-6-2-1-5(9-10(6)19-12(21)18-9)7-3-17-8(4-16-7)20-11(14)15/h1-4,11H,(H2,18,19,21).
What are the key properties of 4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione?
4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 312.28 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethoxy)pyrazin-2-yl]-7-fluoro-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 178073534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).