3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione

C14H18F3N3S — CID 115501875

IUPAC3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC(CCN(C)C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H18F3N3S/c1-9(6-7-19(2)3)20-12-5-4-10(14(15,16)17)8-11(12)18-13(20)21/h4-5,8-9H,6-7H2,1-3H3,(H,18,21)
InChIKeyHLBFXHSFUVEYIW-UHFFFAOYSA-N
MW317.38 g/mol
LogP4.23
Rot. Bonds4

About 3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione

3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 115501875) has the molecular formula C14H18F3N3S and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID115501875
Molecular FormulaC14H18F3N3S
Molecular Weight317.38 g/mol
Exact Mass317.12
IUPAC Name3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC(CCN(C)C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H18F3N3S/c1-9(6-7-19(2)3)20-12-5-4-10(14(15,16)17)8-11(12)18-13(20)21/h4-5,8-9H,6-7H2,1-3H3,(H,18,21)
InChIKeyHLBFXHSFUVEYIW-UHFFFAOYSA-N
XLogP4.23
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501929
3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501794
3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501868
3-(2,2-dimethylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501854
3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501796
6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545133
3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 4555935
6-iodo-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66080342
3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 54968481
6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545312
3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 104763019
6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 115501875) is 3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione is CC(CCN(C)C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is HLBFXHSFUVEYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3S/c1-9(6-7-19(2)3)20-12-5-4-10(14(15,16)17)8-11(12)18-13(20)21/h4-5,8-9H,6-7H2,1-3H3,(H,18,21).
What are the key properties of 3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 317.38 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115501875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).