methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate

C5H8ClN3S — CID 12831197

IUPACmethyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\CCCl)NC#N
InChIInChI=1S/C5H8ClN3S/c1-10-5(9-4-7)8-3-2-6/h2-3H2,1H3,(H,8,9)
InChIKeyZKQQMKNGNIZFET-UHFFFAOYSA-N
MW177.66 g/mol
LogP1.01
Rot. Bonds2

About methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate

methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate (PubChem CID 12831197) has the molecular formula C5H8ClN3S and a molecular weight of 177.66 g/mol. Its IUPAC name is methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate
PubChem CID12831197
Molecular FormulaC5H8ClN3S
Molecular Weight177.66 g/mol
Exact Mass177.01
IUPAC Namemethyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\CCCl)NC#N
InChIInChI=1S/C5H8ClN3S/c1-10-5(9-4-7)8-3-2-6/h2-3H2,1H3,(H,8,9)
InChIKeyZKQQMKNGNIZFET-UHFFFAOYSA-N
XLogP1.01
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.66
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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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Related Compounds

1-Ethyl-2-methyl-3-cyanoisothiourea
CID 4778776

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate (CID 12831197) is methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate is CS/C(=N\CCCl)NC#N.
What is the InChIKey of methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate?
The InChIKey is ZKQQMKNGNIZFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3S/c1-10-5(9-4-7)8-3-2-6/h2-3H2,1H3,(H,8,9).
What are the key properties of methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate?
methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate has a molecular weight of 177.66 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-chloroethyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 12831197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).