methyl N-cyano-N'-propylcarbamimidothioate

C6H11N3S — CID 13045204

IUPACmethyl N-cyano-N'-propylcarbamimidothioate
SMILESCCC/N=C(/NC#N)SC
InChIInChI=1S/C6H11N3S/c1-3-4-8-6(10-2)9-5-7/h3-4H2,1-2H3,(H,8,9)
InChIKeyLGYNBIHATUFGKF-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.19
Rot. Bonds2

About methyl N-cyano-N'-propylcarbamimidothioate

methyl N-cyano-N'-propylcarbamimidothioate (PubChem CID 13045204) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is methyl N-cyano-N'-propylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-propylcarbamimidothioate
PubChem CID13045204
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Namemethyl N-cyano-N'-propylcarbamimidothioate
SMILESCCC/N=C(/NC#N)SC
InChIInChI=1S/C6H11N3S/c1-3-4-8-6(10-2)9-5-7/h3-4H2,1-2H3,(H,8,9)
InChIKeyLGYNBIHATUFGKF-UHFFFAOYSA-N
XLogP1.19
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
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': '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'-propylcarbamimidothioate?
The IUPAC name of methyl N-cyano-N'-propylcarbamimidothioate (CID 13045204) is methyl N-cyano-N'-propylcarbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-propylcarbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-propylcarbamimidothioate is CCC/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-propylcarbamimidothioate?
The InChIKey is LGYNBIHATUFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-3-4-8-6(10-2)9-5-7/h3-4H2,1-2H3,(H,8,9).
What are the key properties of methyl N-cyano-N'-propylcarbamimidothioate?
methyl N-cyano-N'-propylcarbamimidothioate has a molecular weight of 157.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-propylcarbamimidothioate is sourced from PubChem (CID 13045204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).