3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one

C16H18N4OS — CID 2165095

IUPAC3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1cc(C)nc(SCCCn2c(=O)[nH]c3ccccc32)n1
InChIInChI=1S/C16H18N4OS/c1-11-10-12(2)18-15(17-11)22-9-5-8-20-14-7-4-3-6-13(14)19-16(20)21/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,21)
InChIKeyHRAVCEAPJMVQGK-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.92
Rot. Bonds5

About 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 2165095) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID2165095
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1cc(C)nc(SCCCn2c(=O)[nH]c3ccccc32)n1
InChIInChI=1S/C16H18N4OS/c1-11-10-12(2)18-15(17-11)22-9-5-8-20-14-7-4-3-6-13(14)19-16(20)21/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,21)
InChIKeyHRAVCEAPJMVQGK-UHFFFAOYSA-N
XLogP2.92
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one (CID 2165095) is 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one is Cc1cc(C)nc(SCCCn2c(=O)[nH]c3ccccc32)n1.
What is the InChIKey of 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is HRAVCEAPJMVQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11-10-12(2)18-15(17-11)22-9-5-8-20-14-7-4-3-6-13(14)19-16(20)21/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,21).
What are the key properties of 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 314.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 2165095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).