1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one

C14H16N2OS — CID 2847060

IUPAC1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one
SMILESC=C(C)Cn1c(=O)n(CC2CS2)c2ccccc21
InChIInChI=1S/C14H16N2OS/c1-10(2)7-15-12-5-3-4-6-13(12)16(14(15)17)8-11-9-18-11/h3-6,11H,1,7-9H2,2H3
InChIKeyNCQMCGGQSOSXGZ-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.49
Rot. Bonds4

About 1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one

1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one (PubChem CID 2847060) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one
PubChem CID2847060
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one
SMILESC=C(C)Cn1c(=O)n(CC2CS2)c2ccccc21
InChIInChI=1S/C14H16N2OS/c1-10(2)7-15-12-5-3-4-6-13(12)16(14(15)17)8-11-9-18-11/h3-6,11H,1,7-9H2,2H3
InChIKeyNCQMCGGQSOSXGZ-UHFFFAOYSA-N
XLogP2.49
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one (CID 2847060) is 1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one is C=C(C)Cn1c(=O)n(CC2CS2)c2ccccc21.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The InChIKey is NCQMCGGQSOSXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-10(2)7-15-12-5-3-4-6-13(12)16(14(15)17)8-11-9-18-11/h3-6,11H,1,7-9H2,2H3.
What are the key properties of 1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one has a molecular weight of 260.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one is sourced from PubChem (CID 2847060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).