methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate

C5H9N3OS — CID 2747660

IUPACmethyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate
SMILESCS/C(=N\CCO)NC#N
InChIInChI=1S/C5H9N3OS/c1-10-5(8-4-6)7-2-3-9/h9H,2-3H2,1H3,(H,7,8)
InChIKeyLRECNVISJXSIRD-UHFFFAOYSA-N
MW159.21 g/mol
LogP-0.23
Rot. Bonds2

About methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate

methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate (PubChem CID 2747660) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate
PubChem CID2747660
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Namemethyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate
SMILESCS/C(=N\CCO)NC#N
InChIInChI=1S/C5H9N3OS/c1-10-5(8-4-6)7-2-3-9/h9H,2-3H2,1H3,(H,7,8)
InChIKeyLRECNVISJXSIRD-UHFFFAOYSA-N
XLogP-0.23
TPSA68.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate (CID 2747660) is methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate is CS/C(=N\CCO)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate?
The InChIKey is LRECNVISJXSIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS/c1-10-5(8-4-6)7-2-3-9/h9H,2-3H2,1H3,(H,7,8).
What are the key properties of methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate?
methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate has a molecular weight of 159.21 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-hydroxyethyl)carbamimidothioate is sourced from PubChem (CID 2747660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).