2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile

C16H13N3OS — CID 17440507

IUPAC2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile
SMILESN#CCSc1ncc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C16H13N3OS/c17-8-10-21-16-18-11-15(13-5-2-1-3-6-13)19(16)12-14-7-4-9-20-14/h1-7,9,11H,10,12H2
InChIKeyJORFKPFGTMBOTO-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.81
Rot. Bonds5

About 2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile

2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile (PubChem CID 17440507) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile
PubChem CID17440507
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile
SMILESN#CCSc1ncc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C16H13N3OS/c17-8-10-21-16-18-11-15(13-5-2-1-3-6-13)19(16)12-14-7-4-9-20-14/h1-7,9,11H,10,12H2
InChIKeyJORFKPFGTMBOTO-UHFFFAOYSA-N
XLogP3.81
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7989372
N-cyclopropyl-2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 17448875
2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135450606
ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 18203821
2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 3869225
1-(2,3-dihydroindol-1-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 1451083
(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2531863
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 5300859
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 3887915
7-ethyl-1'-(furan-2-ylmethyl)-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
CID 97361052

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile (CID 17440507) is 2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile is N#CCSc1ncc(-c2ccccc2)n1Cc1ccco1.
What is the InChIKey of 2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile?
The InChIKey is JORFKPFGTMBOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c17-8-10-21-16-18-11-15(13-5-2-1-3-6-13)19(16)12-14-7-4-9-20-14/h1-7,9,11H,10,12H2.
What are the key properties of 2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile?
2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 17440507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).