sodium;hydride;prop-2-enenitrile;thiocyanic acid

C4H5N2NaS — CID 174758576

IUPACsodium;hydride;prop-2-enenitrile;thiocyanic acid
SMILESC=CC#N.N#CS.[H-].[Na+]
InChIInChI=1S/C3H3N.CHNS.Na.H/c1-2-3-4;2-1-3;;/h2H,1H2;3H;;/q;;+1;-1
InChIKeyNSCTXIYUQBUHFR-UHFFFAOYSA-N
MW136.16 g/mol
LogP-1.79
Rot. Bonds

About sodium;hydride;prop-2-enenitrile;thiocyanic acid

sodium;hydride;prop-2-enenitrile;thiocyanic acid (PubChem CID 174758576) has the molecular formula C4H5N2NaS and a molecular weight of 136.16 g/mol. Its IUPAC name is sodium;hydride;prop-2-enenitrile;thiocyanic acid.

Molecular Properties

Compound Namesodium;hydride;prop-2-enenitrile;thiocyanic acid
PubChem CID174758576
Molecular FormulaC4H5N2NaS
Molecular Weight136.16 g/mol
Exact Mass136.01
IUPAC Namesodium;hydride;prop-2-enenitrile;thiocyanic acid
SMILESC=CC#N.N#CS.[H-].[Na+]
InChIInChI=1S/C3H3N.CHNS.Na.H/c1-2-3-4;2-1-3;;/h2H,1H2;3H;;/q;;+1;-1
InChIKeyNSCTXIYUQBUHFR-UHFFFAOYSA-N
XLogP-1.79
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.16
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enenitrile;dihydrate
CID 175150408
sodium;prop-2-enenitrile;cyanide
CID 160859607
CID 163776931
CID 163776931
CID 159057552
CID 159057552
platinum;prop-2-enenitrile
CID 159226691
prop-2-enenitrile;selane
CID 175541526
trisodium;hydride;thiocyanic acid
CID 174868626
octanonacontasodium;thiocyanic acid
CID 173362917
methanol;prop-2-enenitrile
CID 19700097
carbon monoxide;bis(prop-2-enenitrile);tungsten
CID 134899253
calcium;hydride;thiocyanic acid
CID 173280963
prop-2-enenitrile;prop-1-yne
CID 141109996

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;prop-2-enenitrile;thiocyanic acid?
The IUPAC name of sodium;hydride;prop-2-enenitrile;thiocyanic acid (CID 174758576) is sodium;hydride;prop-2-enenitrile;thiocyanic acid.
What is the SMILES notation for sodium;hydride;prop-2-enenitrile;thiocyanic acid?
The canonical SMILES for sodium;hydride;prop-2-enenitrile;thiocyanic acid is C=CC#N.N#CS.[H-].[Na+].
What is the InChIKey of sodium;hydride;prop-2-enenitrile;thiocyanic acid?
The InChIKey is NSCTXIYUQBUHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N.CHNS.Na.H/c1-2-3-4;2-1-3;;/h2H,1H2;3H;;/q;;+1;-1.
What are the key properties of sodium;hydride;prop-2-enenitrile;thiocyanic acid?
sodium;hydride;prop-2-enenitrile;thiocyanic acid has a molecular weight of 136.16 g/mol, XLogP of -1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;prop-2-enenitrile;thiocyanic acid is sourced from PubChem (CID 174758576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).