3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile

C11H11N3OS — CID 94685888

IUPAC3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile
SMILESN#CCCSc1nccn1Cc1ccco1
InChIInChI=1S/C11H11N3OS/c12-4-2-8-16-11-13-5-6-14(11)9-10-3-1-7-15-10/h1,3,5-7H,2,8-9H2
InChIKeyALRCKNXSIPZNDR-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.53
Rot. Bonds5

About 3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile

3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile (PubChem CID 94685888) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile
PubChem CID94685888
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile
SMILESN#CCCSc1nccn1Cc1ccco1
InChIInChI=1S/C11H11N3OS/c12-4-2-8-16-11-13-5-6-14(11)9-10-3-1-7-15-10/h1,3,5-7H,2,8-9H2
InChIKeyALRCKNXSIPZNDR-UHFFFAOYSA-N
XLogP2.53
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile
CID 94681784
2-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 7151116
N-(4-acetylphenyl)-2-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 7151131
N-(3-chloro-4-methylphenyl)-2-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 7151120
2-[1-(furan-2-ylmethyl)imidazol-2-yl]pyridine
CID 155919716
3-(1,3-oxazol-2-ylsulfanyl)propanenitrile
CID 106922507
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4800069
1-(furan-2-ylmethyl)-2-[(2R)-pentan-2-yl]imidazole
CID 95204772
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 16562276
2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile
CID 17440507
5-[(1-benzylimidazol-2-yl)methylsulfanyl]-1-(furan-2-ylmethyl)tetrazole
CID 134001576
3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7804245

Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile (CID 94685888) is 3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile is N#CCCSc1nccn1Cc1ccco1.
What is the InChIKey of 3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile?
The InChIKey is ALRCKNXSIPZNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c12-4-2-8-16-11-13-5-6-14(11)9-10-3-1-7-15-10/h1,3,5-7H,2,8-9H2.
What are the key properties of 3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile?
3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile has a molecular weight of 233.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 94685888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).