2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile

C14H6ClN5S — CID 139226733

IUPAC2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile
SMILESN#Cc1c(C#N)c(N)n(-c2ccc(Cl)cc2)c(=S)c1C#N
InChIInChI=1S/C14H6ClN5S/c15-8-1-3-9(4-2-8)20-13(19)11(6-17)10(5-16)12(7-18)14(20)21/h1-4H,19H2
InChIKeyPXPOUQAZAFKCNF-UHFFFAOYSA-N
MW311.76 g/mol
LogP3.06
Rot. Bonds1

About 2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile

2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile (PubChem CID 139226733) has the molecular formula C14H6ClN5S and a molecular weight of 311.76 g/mol. Its IUPAC name is 2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile
PubChem CID139226733
Molecular FormulaC14H6ClN5S
Molecular Weight311.76 g/mol
Exact Mass311.00
IUPAC Name2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile
SMILESN#Cc1c(C#N)c(N)n(-c2ccc(Cl)cc2)c(=S)c1C#N
InChIInChI=1S/C14H6ClN5S/c15-8-1-3-9(4-2-8)20-13(19)11(6-17)10(5-16)12(7-18)14(20)21/h1-4H,19H2
InChIKeyPXPOUQAZAFKCNF-UHFFFAOYSA-N
XLogP3.06
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2(1H)-Pyrimidinethione, 1-(p-chlorophenyl)-3,4-dihydro-4,4,6-trimethyl-
CID 686413
2-[Amino(3-chloroanilino)methylene]malononitrile
CID 2747554
4-Amino-4-[4-(4-chlorophenyl)piperazino]-1,3-butadiene-1,1,3-tricarbonitrile
CID 6376135
3-Amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3510765
2-Amino-1-(4-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)pyridine-3-carbonitrile
CID 14946865
2-[(4-Chlorophenyl)amino]cyclopent-1-ene-1-carbonitrile
CID 612513
N-(4-chlorophenyl) cyanothioacetamide
CID 12594288
4,6-Diamino-1-phenyl-2-thioxo-1,2-dihydropyridine-3,5-dicarbonitrile
CID 53337448
[Amino(2-chloroanilino)methylidene]propanedinitrile
CID 13133226
CID 10944223
CID 10944223
N-(4-Chlorophenyl)-N'-cyanothiourea
CID 11805994
N-(4-chlorophenyl)-1-cyanomethanethioamide
CID 13961745

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile?
The IUPAC name of 2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile (CID 139226733) is 2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile.
What is the SMILES notation for 2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile?
The canonical SMILES for 2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile is N#Cc1c(C#N)c(N)n(-c2ccc(Cl)cc2)c(=S)c1C#N.
What is the InChIKey of 2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile?
The InChIKey is PXPOUQAZAFKCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClN5S/c15-8-1-3-9(4-2-8)20-13(19)11(6-17)10(5-16)12(7-18)14(20)21/h1-4H,19H2.
What are the key properties of 2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile?
2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile has a molecular weight of 311.76 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chlorophenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile is sourced from PubChem (CID 139226733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).