3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one

C14H15F3N2OS — CID 117207320

IUPAC3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1CC1CCCCS1
InChIInChI=1S/C14H15F3N2OS/c15-14(16,17)9-4-5-12-11(7-9)18-13(20)19(12)8-10-3-1-2-6-21-10/h4-5,7,10H,1-3,6,8H2,(H,18,20)
InChIKeyTUZADJAXAQQTDX-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.63
Rot. Bonds2

About 3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one

3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 117207320) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID117207320
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1CC1CCCCS1
InChIInChI=1S/C14H15F3N2OS/c15-14(16,17)9-4-5-12-11(7-9)18-13(20)19(12)8-10-3-1-2-6-21-10/h4-5,7,10H,1-3,6,8H2,(H,18,20)
InChIKeyTUZADJAXAQQTDX-UHFFFAOYSA-N
XLogP3.63
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207237
6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117207296
3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207111
3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206434
3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 110491254
3-benzyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 2545714
3-(cyclohexylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501831
3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501826
3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262841
7-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117206445
6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585764
3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208309

Frequently Asked Questions

What is the IUPAC name of 3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 117207320) is 3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(C(F)(F)F)ccc2n1CC1CCCCS1.
What is the InChIKey of 3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is TUZADJAXAQQTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c15-14(16,17)9-4-5-12-11(7-9)18-13(20)19(12)8-10-3-1-2-6-21-10/h4-5,7,10H,1-3,6,8H2,(H,18,20).
What are the key properties of 3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 316.35 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).