4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine

C13H15F2N3S — CID 115508969

IUPAC4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2c(F)cc(F)cc2n1CC1CCCCS1
InChIInChI=1S/C13H15F2N3S/c14-8-5-10(15)12-11(6-8)18(13(16)17-12)7-9-3-1-2-4-19-9/h5-6,9H,1-4,7H2,(H2,16,17)
InChIKeyQPXVQBJTSLOXGB-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.18
Rot. Bonds2

About 4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine

4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine (PubChem CID 115508969) has the molecular formula C13H15F2N3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound Name4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine
PubChem CID115508969
Molecular FormulaC13H15F2N3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2c(F)cc(F)cc2n1CC1CCCCS1
InChIInChI=1S/C13H15F2N3S/c14-8-5-10(15)12-11(6-8)18(13(16)17-12)7-9-3-1-2-4-19-9/h5-6,9H,1-4,7H2,(H2,16,17)
InChIKeyQPXVQBJTSLOXGB-UHFFFAOYSA-N
XLogP3.18
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine 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

1-(cyclopentylmethyl)-4,6-difluorobenzimidazol-2-amine
CID 113325607
5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 80612265
5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine
CID 80585657
5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 80612024
1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 80613166
5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 83003474
1-cyclooctyl-4,6-difluorobenzimidazol-2-amine
CID 115508550
2-(chloromethyl)-1-(cyclohexylmethyl)-4,6-difluorobenzimidazole
CID 115509193
1-[(4-ethylmorpholin-2-yl)methyl]-4,6-difluorobenzimidazol-2-amine
CID 114400808
4,6-difluoro-1-(2,3,3-trimethylbutyl)benzimidazol-2-amine
CID 83143532
4,6-difluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine
CID 115508892
4,6-difluoro-1-(thiophen-3-ylmethyl)benzimidazol-2-amine
CID 115508867

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The IUPAC name of 4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine (CID 115508969) is 4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for 4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for 4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine is Nc1nc2c(F)cc(F)cc2n1CC1CCCCS1.
What is the InChIKey of 4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The InChIKey is QPXVQBJTSLOXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3S/c14-8-5-10(15)12-11(6-8)18(13(16)17-12)7-9-3-1-2-4-19-9/h5-6,9H,1-4,7H2,(H2,16,17).
What are the key properties of 4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine?
4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine has a molecular weight of 283.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 115508969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).