3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile

C18H10N4S2 — CID 162196084

IUPAC3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(Sc2ccccc2)c(Sc2ccccc2)nc1C#N
InChIInChI=1S/C18H10N4S2/c1-20-16-15(12-19)21-17(23-13-8-4-2-5-9-13)18(22-16)24-14-10-6-3-7-11-14/h2-11H
InChIKeyPTALGROCYHPNLJ-UHFFFAOYSA-N
MW346.44 g/mol
LogP5.20
Rot. Bonds4

About 3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile

3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile (PubChem CID 162196084) has the molecular formula C18H10N4S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile
PubChem CID162196084
Molecular FormulaC18H10N4S2
Molecular Weight346.44 g/mol
Exact Mass346.03
IUPAC Name3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(Sc2ccccc2)c(Sc2ccccc2)nc1C#N
InChIInChI=1S/C18H10N4S2/c1-20-16-15(12-19)21-17(23-13-8-4-2-5-9-13)18(22-16)24-14-10-6-3-7-11-14/h2-11H
InChIKeyPTALGROCYHPNLJ-UHFFFAOYSA-N
XLogP5.20
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-isocyano-5,6-diphenylpyrazine-2-carbonitrile
CID 140658534
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile
CID 123955396
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 158256825
2-amino-6-phenylsulfanylpyridine-3,5-dicarbonitrile
CID 11615787
15-isocyano-13,16-diazaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene-14-carbonitrile
CID 153456464
17,26,27-triisocyano-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,7,16-tricarbonitrile
CID 59342888
2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
CID 3816338
acetonitrile;phenylsulfanylbenzene
CID 175483964
3-amino-2-phenylsulfanylpyridine-4-carbonitrile
CID 82813419
2,3-bis(phenylsulfanyl)pyrazine
CID 86197506
7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile
CID 58084938
4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile
CID 140956153

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile?
The IUPAC name of 3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile (CID 162196084) is 3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile?
The canonical SMILES for 3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile is [C-]#[N+]c1nc(Sc2ccccc2)c(Sc2ccccc2)nc1C#N.
What is the InChIKey of 3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile?
The InChIKey is PTALGROCYHPNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4S2/c1-20-16-15(12-19)21-17(23-13-8-4-2-5-9-13)18(22-16)24-14-10-6-3-7-11-14/h2-11H.
What are the key properties of 3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile?
3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile has a molecular weight of 346.44 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile is sourced from PubChem (CID 162196084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).