3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide

C14H17N3O3S — CID 143756872

IUPAC3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide
SMILESCn1c(=O)n(C(N)=S)c2cccc(OC[C@H]3CCCO3)c21
InChIInChI=1S/C14H17N3O3S/c1-16-12-10(17(13(15)21)14(16)18)5-2-6-11(12)20-8-9-4-3-7-19-9/h2,5-6,9H,3-4,7-8H2,1H3,(H2,15,21)/t9-/m1/s1
InChIKeyWEOLTCKAIONPGA-SECBINFHSA-N
MW307.38 g/mol
LogP0.99
Rot. Bonds3

About 3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide

3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide (PubChem CID 143756872) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide
PubChem CID143756872
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide
SMILESCn1c(=O)n(C(N)=S)c2cccc(OC[C@H]3CCCO3)c21
InChIInChI=1S/C14H17N3O3S/c1-16-12-10(17(13(15)21)14(16)18)5-2-6-11(12)20-8-9-4-3-7-19-9/h2,5-6,9H,3-4,7-8H2,1H3,(H2,15,21)/t9-/m1/s1
InChIKeyWEOLTCKAIONPGA-SECBINFHSA-N
XLogP0.99
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]-1-propan-2-ylbenzimidazol-2-one
CID 59332093
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide
CID 62497722
3-[[2-[2-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzamide
CID 54829835
2-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 59332029
5-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65454257
2-amino-3-(oxan-2-ylmethoxy)phenol
CID 114764427
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688
N-(3-carbamoylphenyl)-2-(oxolan-2-ylmethoxy)benzamide
CID 18103402
4-[[(2S)-oxolan-2-yl]methoxy]-1,3-dihydrobenzimidazol-2-one
CID 163470938
1-[2-methoxy-6-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 113389072
(1S)-1-[2-(oxolan-2-ylmethoxy)phenyl]propan-1-amine
CID 78932149

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide?
The IUPAC name of 3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide (CID 143756872) is 3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide.
What is the SMILES notation for 3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide?
The canonical SMILES for 3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide is Cn1c(=O)n(C(N)=S)c2cccc(OC[C@H]3CCCO3)c21.
What is the InChIKey of 3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide?
The InChIKey is WEOLTCKAIONPGA-SECBINFHSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-16-12-10(17(13(15)21)14(16)18)5-2-6-11(12)20-8-9-4-3-7-19-9/h2,5-6,9H,3-4,7-8H2,1H3,(H2,15,21)/t9-/m1/s1.
What are the key properties of 3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide?
3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide has a molecular weight of 307.38 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazole-1-carbothioamide is sourced from PubChem (CID 143756872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).