4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

C12H15N3S — CID 86615180

IUPAC4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCC1CCCN(c2cc[nH]c(=S)c2C#N)C1
InChIInChI=1S/C12H15N3S/c1-9-3-2-6-15(8-9)11-4-5-14-12(16)10(11)7-13/h4-5,9H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyFYSCYSWPPMUVHY-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.85
Rot. Bonds1

About 4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 86615180) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID86615180
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCC1CCCN(c2cc[nH]c(=S)c2C#N)C1
InChIInChI=1S/C12H15N3S/c1-9-3-2-6-15(8-9)11-4-5-14-12(16)10(11)7-13/h4-5,9H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyFYSCYSWPPMUVHY-UHFFFAOYSA-N
XLogP2.85
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 87798967
4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 87798831
4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 87799217
2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile
CID 171037824
2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide
CID 87798799
5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile
CID 168518415
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile
CID 62547970
3-[(3S)-3-methylpiperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 175211299
3-bromo-4-(3-methylpiperidin-1-yl)pyridine
CID 104777988
5-amino-3-(3-methylpiperidin-1-yl)-1-phenylpyrazole-4-carbonitrile
CID 102795272
methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate
CID 171037114
2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile
CID 114883001

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 86615180) is 4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is CC1CCCN(c2cc[nH]c(=S)c2C#N)C1.
What is the InChIKey of 4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is FYSCYSWPPMUVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9-3-2-6-15(8-9)11-4-5-14-12(16)10(11)7-13/h4-5,9H,2-3,6,8H2,1H3,(H,14,16).
What are the key properties of 4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 86615180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).