sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride

C4H8N3NaOS — CID 173433404

IUPACsodium;1-cyano-3-(2-sulfanylethyl)urea;hydride
SMILESN#CNC(=O)NCCS.[H-].[Na+]
InChIInChI=1S/C4H7N3OS.Na.H/c5-3-7-4(8)6-1-2-9;;/h9H,1-2H2,(H2,6,7,8);;/q;+1;-1
InChIKeyMSKSBZDTKOSXEZ-UHFFFAOYSA-N
MW169.18 g/mol
LogP-3.19
Rot. Bonds2

About sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride

sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride (PubChem CID 173433404) has the molecular formula C4H8N3NaOS and a molecular weight of 169.18 g/mol. Its IUPAC name is sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride.

Molecular Properties

Compound Namesodium;1-cyano-3-(2-sulfanylethyl)urea;hydride
PubChem CID173433404
Molecular FormulaC4H8N3NaOS
Molecular Weight169.18 g/mol
Exact Mass169.03
IUPAC Namesodium;1-cyano-3-(2-sulfanylethyl)urea;hydride
SMILESN#CNC(=O)NCCS.[H-].[Na+]
InChIInChI=1S/C4H7N3OS.Na.H/c5-3-7-4(8)6-1-2-9;;/h9H,1-2H2,(H2,6,7,8);;/q;+1;-1
InChIKeyMSKSBZDTKOSXEZ-UHFFFAOYSA-N
XLogP-3.19
TPSA64.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-3.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-cyanourea
CID 115571493
CID 155068879
CID 155068879
3-ethyl-3-methyl-N-(2-sulfanylethyl)pentanamide
CID 89042102
2-methyl-N-(2-sulfanylethyl)propanamide
CID 23374889
1-(2-cyanoethyl)-3-ethylurea
CID 60971056
N-(2-hydroxyethyl)-N'-(2-sulfanylethyl)propanediamide
CID 19607288
N-(2-sulfanylethyl)azirine-1-carboxamide
CID 121273993
2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide
CID 74042590
2-phosphanyloxy-N-(2-sulfanylethyl)acetamide
CID 59364582
N'-(2-sulfanylethyl)butanediamide
CID 15293890
2-cyano-N-(sulfanylmethyl)prop-2-enamide
CID 176557359
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459

Frequently Asked Questions

What is the IUPAC name of sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride?
The IUPAC name of sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride (CID 173433404) is sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride.
What is the SMILES notation for sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride?
The canonical SMILES for sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride is N#CNC(=O)NCCS.[H-].[Na+].
What is the InChIKey of sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride?
The InChIKey is MSKSBZDTKOSXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3OS.Na.H/c5-3-7-4(8)6-1-2-9;;/h9H,1-2H2,(H2,6,7,8);;/q;+1;-1.
What are the key properties of sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride?
sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride has a molecular weight of 169.18 g/mol, XLogP of -3.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride is sourced from PubChem (CID 173433404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).