2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate

C19H14N2S2 — CID 74081978

IUPAC2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate
SMILESN#CC(=C([S-])SCc1cccc2ccccc12)[n+]1ccccc1
InChIInChI=1S/C19H14N2S2/c20-13-18(21-11-4-1-5-12-21)19(22)23-14-16-9-6-8-15-7-2-3-10-17(15)16/h1-12H,14H2
InChIKeyONFGXDAIMJSFBA-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.26
Rot. Bonds4

About 2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate

2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate (PubChem CID 74081978) has the molecular formula C19H14N2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate.

Molecular Properties

Compound Name2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate
PubChem CID74081978
Molecular FormulaC19H14N2S2
Molecular Weight334.47 g/mol
Exact Mass334.06
IUPAC Name2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate
SMILESN#CC(=C([S-])SCc1cccc2ccccc12)[n+]1ccccc1
InChIInChI=1S/C19H14N2S2/c20-13-18(21-11-4-1-5-12-21)19(22)23-14-16-9-6-8-15-7-2-3-10-17(15)16/h1-12H,14H2
InChIKeyONFGXDAIMJSFBA-UHFFFAOYSA-N
XLogP4.26
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile
CID 131858418
naphthalen-1-ylmethyl thiocyanate
CID 10943491
bis(naphthalen-1-ylmethylsulfanyl)methanethione
CID 89023581
2-naphthalen-1-yl-1-pyridin-1-ium-1-ylethanimine
CID 91259755
CID 66760372
CID 66760372
2-hydroxy-6-(naphthalen-1-ylmethyl)benzonitrile
CID 10801253
(E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid
CID 129410754
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
N-methyl-1-naphthalen-1-ylmethanamine
CID 69403999
1-(trifluoromethylsulfanylmethyl)naphthalene
CID 138971770
S-(naphthalen-1-ylmethyl) bicyclo[2.2.1]hept-5-ene-2-carbothioate
CID 91716875
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanenitrile
CID 95032246

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate?
The IUPAC name of 2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate (CID 74081978) is 2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate.
What is the SMILES notation for 2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate?
The canonical SMILES for 2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate is N#CC(=C([S-])SCc1cccc2ccccc12)[n+]1ccccc1.
What is the InChIKey of 2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate?
The InChIKey is ONFGXDAIMJSFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2S2/c20-13-18(21-11-4-1-5-12-21)19(22)23-14-16-9-6-8-15-7-2-3-10-17(15)16/h1-12H,14H2.
What are the key properties of 2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate?
2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate has a molecular weight of 334.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-(naphthalen-1-ylmethylsulfanyl)-2-pyridin-1-ium-1-ylethenethiolate is sourced from PubChem (CID 74081978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).