1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol

C16H15F2N3OS — CID 57188130

IUPAC1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol
SMILESCc1cnc(C(S)c2nc3ccccc3[nH]2)c(C)c1OC(F)F
InChIInChI=1S/C16H15F2N3OS/c1-8-7-19-12(9(2)13(8)22-16(17)18)14(23)15-20-10-5-3-4-6-11(10)21-15/h3-7,14,16,23H,1-2H3,(H,20,21)
InChIKeyUHHUNWSZITWDOR-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.20
Rot. Bonds4

About 1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol

1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol (PubChem CID 57188130) has the molecular formula C16H15F2N3OS and a molecular weight of 335.38 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol
PubChem CID57188130
Molecular FormulaC16H15F2N3OS
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol
SMILESCc1cnc(C(S)c2nc3ccccc3[nH]2)c(C)c1OC(F)F
InChIInChI=1S/C16H15F2N3OS/c1-8-7-19-12(9(2)13(8)22-16(17)18)14(23)15-20-10-5-3-4-6-11(10)21-15/h3-7,14,16,23H,1-2H3,(H,20,21)
InChIKeyUHHUNWSZITWDOR-UHFFFAOYSA-N
XLogP4.20
TPSA50.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 70279879
2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol
CID 57100595
2-propan-2-yl-1H-benzimidazole
CID 22121
1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride
CID 163694826
1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole
CID 123134181
2-[(1R)-1,2,2,2-tetrafluoroethyl]-1H-benzimidazole
CID 683204
2-[(Z)-1-chloro-2-[2-(difluoromethoxy)phenyl]ethenyl]-1H-benzimidazole
CID 6088566
2-[(S)-fluoro(trifluoromethoxy)methyl]-1H-benzimidazole
CID 683205
1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol
CID 88601443
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dihydrochloride
CID 112756298
bis(1H-benzimidazol-2-yl)methanol
CID 3747179

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol?
The IUPAC name of 1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol (CID 57188130) is 1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol is Cc1cnc(C(S)c2nc3ccccc3[nH]2)c(C)c1OC(F)F.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol?
The InChIKey is UHHUNWSZITWDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3OS/c1-8-7-19-12(9(2)13(8)22-16(17)18)14(23)15-20-10-5-3-4-6-11(10)21-15/h3-7,14,16,23H,1-2H3,(H,20,21).
What are the key properties of 1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol?
1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol has a molecular weight of 335.38 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol is sourced from PubChem (CID 57188130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).