disodium;1-cyano-2-isocyanoethenethiolate;sulfanide

C4HN2Na2S2- — CID 140604501

IUPACdisodium;1-cyano-2-isocyanoethenethiolate;sulfanide
SMILES[C-]#[N+]/[C-]=C(\[S-])C#N.[Na+].[Na+].[SH-]
InChIInChI=1S/C4HN2S.2Na.H2S/c1-6-3-4(7)2-5;;;/h7H;;;1H2/q-1;2*+1;/p-2
InChIKeyPOEGTNHDCHNONC-UHFFFAOYSA-L
MW187.18 g/mol
LogP-5.64
Rot. Bonds

About disodium;1-cyano-2-isocyanoethenethiolate;sulfanide

disodium;1-cyano-2-isocyanoethenethiolate;sulfanide (PubChem CID 140604501) has the molecular formula C4HN2Na2S2- and a molecular weight of 187.18 g/mol. Its IUPAC name is disodium;1-cyano-2-isocyanoethenethiolate;sulfanide.

Molecular Properties

Compound Namedisodium;1-cyano-2-isocyanoethenethiolate;sulfanide
PubChem CID140604501
Molecular FormulaC4HN2Na2S2-
Molecular Weight187.18 g/mol
Exact Mass186.94
IUPAC Namedisodium;1-cyano-2-isocyanoethenethiolate;sulfanide
SMILES[C-]#[N+]/[C-]=C(\[S-])C#N.[Na+].[Na+].[SH-]
InChIInChI=1S/C4HN2S.2Na.H2S/c1-6-3-4(7)2-5;;;/h7H;;;1H2/q-1;2*+1;/p-2
InChIKeyPOEGTNHDCHNONC-UHFFFAOYSA-L
XLogP-5.64
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 5-5.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile
CID 134987690
dipotassium;2,2-dicyanoethene-1,1-dithiolate
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2-(3-imino-2-isocyanopropylidene)propanedinitrile
CID 59024621
disodium;ethene-1,1,2,2-tetracarbonitrile;hydride
CID 173357424
nickel;oxalonitrile;zinc
CID 160956168
sodium;thiocyanate;dihydrate
CID 23673205
2-(chloromethyl)prop-2-enenitrile
CID 24308
3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium
CID 58618813
2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
octasodium;cyanoazanide;iron
CID 173217772
disodium;hydroxide;thiocyanate
CID 138857758
2-(methylhydrazinylidene)propanedinitrile
CID 20644325

Frequently Asked Questions

What is the IUPAC name of disodium;1-cyano-2-isocyanoethenethiolate;sulfanide?
The IUPAC name of disodium;1-cyano-2-isocyanoethenethiolate;sulfanide (CID 140604501) is disodium;1-cyano-2-isocyanoethenethiolate;sulfanide.
What is the SMILES notation for disodium;1-cyano-2-isocyanoethenethiolate;sulfanide?
The canonical SMILES for disodium;1-cyano-2-isocyanoethenethiolate;sulfanide is [C-]#[N+]/[C-]=C(\[S-])C#N.[Na+].[Na+].[SH-].
What is the InChIKey of disodium;1-cyano-2-isocyanoethenethiolate;sulfanide?
The InChIKey is POEGTNHDCHNONC-UHFFFAOYSA-L. The full InChI is InChI=1S/C4HN2S.2Na.H2S/c1-6-3-4(7)2-5;;;/h7H;;;1H2/q-1;2*+1;/p-2.
What are the key properties of disodium;1-cyano-2-isocyanoethenethiolate;sulfanide?
disodium;1-cyano-2-isocyanoethenethiolate;sulfanide has a molecular weight of 187.18 g/mol, XLogP of -5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-cyano-2-isocyanoethenethiolate;sulfanide is sourced from PubChem (CID 140604501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).