2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide

C14H17N3OS — CID 55244932

IUPAC2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc2ccccc2n1CC1CCCO1
InChIInChI=1S/C14H17N3OS/c15-13(19)8-14-16-11-5-1-2-6-12(11)17(14)9-10-4-3-7-18-10/h1-2,5-6,10H,3-4,7-9H2,(H2,15,19)
InChIKeyLVPBWDMBEBCKAF-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.04
Rot. Bonds4

About 2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide

2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide (PubChem CID 55244932) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide
PubChem CID55244932
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc2ccccc2n1CC1CCCO1
InChIInChI=1S/C14H17N3OS/c15-13(19)8-14-16-11-5-1-2-6-12(11)17(14)9-10-4-3-7-18-10/h1-2,5-6,10H,3-4,7-9H2,(H2,15,19)
InChIKeyLVPBWDMBEBCKAF-UHFFFAOYSA-N
XLogP2.04
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
3-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]propan-1-amine
CID 50877230
2-[(4-methylphenoxy)methyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 100659308
1-(1-ethylbenzimidazol-2-yl)-3-(oxolan-2-yl)propan-2-one
CID 79753354
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 154760702
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
3-methyl-1-[[(2R)-oxan-2-yl]methyl]quinoxalin-2-one
CID 97196072
2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide
CID 63638435
1-[2-(oxolan-2-yl)ethyl]-2-propylbenzimidazole
CID 116626992
2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873

Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide (CID 55244932) is 2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide is NC(=S)Cc1nc2ccccc2n1CC1CCCO1.
What is the InChIKey of 2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide?
The InChIKey is LVPBWDMBEBCKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c15-13(19)8-14-16-11-5-1-2-6-12(11)17(14)9-10-4-3-7-18-10/h1-2,5-6,10H,3-4,7-9H2,(H2,15,19).
What are the key properties of 2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide?
2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide has a molecular weight of 275.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 55244932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).