5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile

C13H11N3S — CID 116879933

IUPAC5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc3c(c2)CCCS3)[nH]1
InChIInChI=1S/C13H11N3S/c14-7-13-15-8-11(16-13)9-3-4-12-10(6-9)2-1-5-17-12/h3-4,6,8H,1-2,5H2,(H,15,16)
InChIKeyNSJSGEWGTQQTIB-UHFFFAOYSA-N
MW241.32 g/mol
LogP2.99
Rot. Bonds1

About 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile

5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile (PubChem CID 116879933) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile
PubChem CID116879933
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc3c(c2)CCCS3)[nH]1
InChIInChI=1S/C13H11N3S/c14-7-13-15-8-11(16-13)9-3-4-12-10(6-9)2-1-5-17-12/h3-4,6,8H,1-2,5H2,(H,15,16)
InChIKeyNSJSGEWGTQQTIB-UHFFFAOYSA-N
XLogP2.99
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole
CID 116869078
2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-thiazole-4-carbonitrile
CID 116889966
5-(4-methylphenyl)-1H-imidazole-2-carbonitrile
CID 14455635
5-(4-ethylphenyl)-1H-imidazole-2-carbonitrile
CID 14455646
5-[4-(2-methylpropyl)phenyl]-1H-imidazole-2-carbonitrile
CID 116879850
6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde
CID 116857789
5-pyridin-3-yl-1H-imidazole-2-carbonitrile
CID 116879944
4-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine
CID 116832451
2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine
CID 116897312
1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
CID 116842213
5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile
CID 116879916
5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine
CID 117334794

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile?
The IUPAC name of 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile (CID 116879933) is 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile.
What is the SMILES notation for 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile?
The canonical SMILES for 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile is N#Cc1ncc(-c2ccc3c(c2)CCCS3)[nH]1.
What is the InChIKey of 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile?
The InChIKey is NSJSGEWGTQQTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c14-7-13-15-8-11(16-13)9-3-4-12-10(6-9)2-1-5-17-12/h3-4,6,8H,1-2,5H2,(H,15,16).
What are the key properties of 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile?
5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile has a molecular weight of 241.32 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile is sourced from PubChem (CID 116879933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).