4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile

C11H11N3S — CID 727439

IUPAC4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSC2=NCCN2)cc1
InChIInChI=1S/C11H11N3S/c12-7-9-1-3-10(4-2-9)8-15-11-13-5-6-14-11/h1-4H,5-6,8H2,(H,13,14)
InChIKeyPEXAYOLDAPYHQH-UHFFFAOYSA-N
MW217.30 g/mol
LogP1.75
Rot. Bonds2

About 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile

4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile (PubChem CID 727439) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile
PubChem CID727439
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSC2=NCCN2)cc1
InChIInChI=1S/C11H11N3S/c12-7-9-1-3-10(4-2-9)8-15-11-13-5-6-14-11/h1-4H,5-6,8H2,(H,13,14)
InChIKeyPEXAYOLDAPYHQH-UHFFFAOYSA-N
XLogP1.75
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile (CID 727439) is 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile is N#Cc1ccc(CSC2=NCCN2)cc1.
What is the InChIKey of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is PEXAYOLDAPYHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c12-7-9-1-3-10(4-2-9)8-15-11-13-5-6-14-11/h1-4H,5-6,8H2,(H,13,14).
What are the key properties of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile?
4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 217.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 727439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).