2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide

C18H19N3OS — CID 82150314

IUPAC2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide
SMILESCC(Cn1c(COc2ccccc2)nc2ccccc21)C(N)=S
InChIInChI=1S/C18H19N3OS/c1-13(18(19)23)11-21-16-10-6-5-9-15(16)20-17(21)12-22-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H2,19,23)
InChIKeyOEMOQRKZUOEQRZ-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.54
Rot. Bonds6

About 2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide

2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide (PubChem CID 82150314) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide
PubChem CID82150314
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide
SMILESCC(Cn1c(COc2ccccc2)nc2ccccc21)C(N)=S
InChIInChI=1S/C18H19N3OS/c1-13(18(19)23)11-21-16-10-6-5-9-15(16)20-17(21)12-22-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H2,19,23)
InChIKeyOEMOQRKZUOEQRZ-UHFFFAOYSA-N
XLogP3.54
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.54
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

1-[2-(phenoxymethyl)benzimidazol-1-yl]-3-propan-2-yloxypropan-2-ol
CID 110882964
1-(4-methoxyphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933925
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450
2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanamine
CID 28752967
1-(2-phenoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 709525
1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933936
4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine
CID 82144770
2-(phenoxymethyl)-1-prop-2-ynylbenzimidazole
CID 2992200
1-(2-ethoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 3326466
3-(2-cyclobutylbenzimidazol-1-yl)-2-methylpropanethioamide
CID 82150320
1-(cyclopropylmethyl)-2-(phenoxymethyl)benzimidazole
CID 139007627

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide?
The IUPAC name of 2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide (CID 82150314) is 2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide.
What is the SMILES notation for 2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide?
The canonical SMILES for 2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide is CC(Cn1c(COc2ccccc2)nc2ccccc21)C(N)=S.
What is the InChIKey of 2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide?
The InChIKey is OEMOQRKZUOEQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13(18(19)23)11-21-16-10-6-5-9-15(16)20-17(21)12-22-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H2,19,23).
What are the key properties of 2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide?
2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide has a molecular weight of 325.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(phenoxymethyl)benzimidazol-1-yl]propanethioamide is sourced from PubChem (CID 82150314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).