2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile

C13H11ClN4S — CID 73450753

IUPAC2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile
SMILESN#CC1C(=S)NC(N)C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C13H11ClN4S/c14-10-4-2-1-3-7(10)11-8(5-15)12(17)18-13(19)9(11)6-16/h1-4,8-9,11-12H,17H2,(H,18,19)
InChIKeyGHSRUQKHBPZEPP-UHFFFAOYSA-N
MW290.78 g/mol
LogP1.92
Rot. Bonds1

About 2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile

2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile (PubChem CID 73450753) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile
PubChem CID73450753
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile
SMILESN#CC1C(=S)NC(N)C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C13H11ClN4S/c14-10-4-2-1-3-7(10)11-8(5-15)12(17)18-13(19)9(11)6-16/h1-4,8-9,11-12H,17H2,(H,18,19)
InChIKeyGHSRUQKHBPZEPP-UHFFFAOYSA-N
XLogP1.92
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile
CID 18610714
6-(2-chlorophenyl)piperidine-3-carbonitrile
CID 117168145
7-(2-chlorophenyl)bicyclo[2.2.1]heptane
CID 10262419
(4R)-2-amino-4-(2-chlorophenyl)-6-(1-cyano-2-iminoethenyl)-3,4-dihydropyridine-3,5-dicarbonitrile
CID 7336478
4-amino-5-(2-chlorophenyl)pyrrolidin-2-one
CID 82284114
(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile
CID 6956939
[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]methanamine
CID 70430746
cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 101229475
9,10-dihydrophenanthrene-9,10-dicarbonitrile
CID 13028861
cis-(1R,2R)-2-(2-chlorophenyl)cyclopropan-1-amine
CID 39236190
2-(2-chlorophenyl)oxane-4-carbonitrile
CID 175699974
7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3400766

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile (CID 73450753) is 2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile is N#CC1C(=S)NC(N)C(C#N)C1c1ccccc1Cl.
What is the InChIKey of 2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile?
The InChIKey is GHSRUQKHBPZEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c14-10-4-2-1-3-7(10)11-8(5-15)12(17)18-13(19)9(11)6-16/h1-4,8-9,11-12H,17H2,(H,18,19).
What are the key properties of 2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile?
2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile has a molecular weight of 290.78 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chlorophenyl)-6-sulfanylidenepiperidine-3,5-dicarbonitrile is sourced from PubChem (CID 73450753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).