2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile

C12H11N3S — CID 81334678

IUPAC2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile
SMILESCc1cn(-c2ccc(CC#N)cc2)c(=S)[nH]1
InChIInChI=1S/C12H11N3S/c1-9-8-15(12(16)14-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6H2,1H3,(H,14,16)
InChIKeyZWBLHQBBZAHRCS-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.91
Rot. Bonds2

About 2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile

2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile (PubChem CID 81334678) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile
PubChem CID81334678
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile
SMILESCc1cn(-c2ccc(CC#N)cc2)c(=S)[nH]1
InChIInChI=1S/C12H11N3S/c1-9-8-15(12(16)14-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6H2,1H3,(H,14,16)
InChIKeyZWBLHQBBZAHRCS-UHFFFAOYSA-N
XLogP2.91
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile (CID 81334678) is 2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile is Cc1cn(-c2ccc(CC#N)cc2)c(=S)[nH]1.
What is the InChIKey of 2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile?
The InChIKey is ZWBLHQBBZAHRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-9-8-15(12(16)14-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6H2,1H3,(H,14,16).
What are the key properties of 2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile?
2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 81334678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).