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

C6H11N3S2 — CID 2805481

IUPACmethyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate
SMILESCSCC/N=C(/NC#N)SC
InChIInChI=1S/C6H11N3S2/c1-10-4-3-8-6(11-2)9-5-7/h3-4H2,1-2H3,(H,8,9)
InChIKeyQQIPKXUUPWYMCK-UHFFFAOYSA-N
MW189.31 g/mol
LogP1.14
Rot. Bonds3

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

methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate (PubChem CID 2805481) has the molecular formula C6H11N3S2 and a molecular weight of 189.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate
PubChem CID2805481
Molecular FormulaC6H11N3S2
Molecular Weight189.31 g/mol
Exact Mass189.04
IUPAC Namemethyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate
SMILESCSCC/N=C(/NC#N)SC
InChIInChI=1S/C6H11N3S2/c1-10-4-3-8-6(11-2)9-5-7/h3-4H2,1-2H3,(H,8,9)
InChIKeyQQIPKXUUPWYMCK-UHFFFAOYSA-N
XLogP1.14
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylsulfanylethyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate (CID 2805481) is methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate is CSCC/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate?
The InChIKey is QQIPKXUUPWYMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S2/c1-10-4-3-8-6(11-2)9-5-7/h3-4H2,1-2H3,(H,8,9).
What are the key properties of methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate?
methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate has a molecular weight of 189.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate is sourced from PubChem (CID 2805481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).