(3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol

C16H14F3N3O2S — CID 57111534

IUPAC(3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol
SMILESCOc1ccnc(C(S)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1OC
InChIInChI=1S/C16H14F3N3O2S/c1-23-11-5-6-20-12(13(11)24-2)14(25)15-21-9-4-3-8(16(17,18)19)7-10(9)22-15/h3-7,14,25H,1-2H3,(H,21,22)
InChIKeyIETGFVYDYNEBPC-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.01
Rot. Bonds4

About (3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol

(3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol (PubChem CID 57111534) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is (3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol.

Molecular Properties

Compound Name(3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol
PubChem CID57111534
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name(3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol
SMILESCOc1ccnc(C(S)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1OC
InChIInChI=1S/C16H14F3N3O2S/c1-23-11-5-6-20-12(13(11)24-2)14(25)15-21-9-4-3-8(16(17,18)19)7-10(9)22-15/h3-7,14,25H,1-2H3,(H,21,22)
InChIKeyIETGFVYDYNEBPC-UHFFFAOYSA-N
XLogP4.01
TPSA60.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
CID 146318473
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanol
CID 604588
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
CID 69314916
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine;dihydrochloride
CID 161165676
2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol
CID 57100595
(3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol
CID 162542970
4-methoxy-7-(trifluoromethyl)quinoline;7-(trifluoromethyl)-1H-quinolin-4-one
CID 160718502
2-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenol
CID 135616944
(2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine
CID 162614693
phenyl-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine
CID 81456700
2-(1-piperazin-1-ylethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456711
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol?
The IUPAC name of (3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol (CID 57111534) is (3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol.
What is the SMILES notation for (3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol?
The canonical SMILES for (3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol is COc1ccnc(C(S)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1OC.
What is the InChIKey of (3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol?
The InChIKey is IETGFVYDYNEBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-23-11-5-6-20-12(13(11)24-2)14(25)15-21-9-4-3-8(16(17,18)19)7-10(9)22-15/h3-7,14,25H,1-2H3,(H,21,22).
What are the key properties of (3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol?
(3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol has a molecular weight of 369.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxy-2-pyridinyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanethiol is sourced from PubChem (CID 57111534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).