cyano N-cyclohexyl-N'-methylcarbamimidothioate

C9H15N3S — CID 12550529

IUPACcyano N-cyclohexyl-N'-methylcarbamimidothioate
SMILESC/N=C(/NC1CCCCC1)SC#N
InChIInChI=1S/C9H15N3S/c1-11-9(13-7-10)12-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,11,12)
InChIKeyRGIVTLBIBPQROD-UHFFFAOYSA-N
MW197.31 g/mol
LogP2.11
Rot. Bonds1

About cyano N-cyclohexyl-N'-methylcarbamimidothioate

cyano N-cyclohexyl-N'-methylcarbamimidothioate (PubChem CID 12550529) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is cyano N-cyclohexyl-N'-methylcarbamimidothioate.

Molecular Properties

Compound Namecyano N-cyclohexyl-N'-methylcarbamimidothioate
PubChem CID12550529
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Namecyano N-cyclohexyl-N'-methylcarbamimidothioate
SMILESC/N=C(/NC1CCCCC1)SC#N
InChIInChI=1S/C9H15N3S/c1-11-9(13-7-10)12-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,11,12)
InChIKeyRGIVTLBIBPQROD-UHFFFAOYSA-N
XLogP2.11
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 cyano N-cyclohexyl-N'-methylcarbamimidothioate?
The IUPAC name of cyano N-cyclohexyl-N'-methylcarbamimidothioate (CID 12550529) is cyano N-cyclohexyl-N'-methylcarbamimidothioate.
What is the SMILES notation for cyano N-cyclohexyl-N'-methylcarbamimidothioate?
The canonical SMILES for cyano N-cyclohexyl-N'-methylcarbamimidothioate is C/N=C(/NC1CCCCC1)SC#N.
What is the InChIKey of cyano N-cyclohexyl-N'-methylcarbamimidothioate?
The InChIKey is RGIVTLBIBPQROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-11-9(13-7-10)12-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,11,12).
What are the key properties of cyano N-cyclohexyl-N'-methylcarbamimidothioate?
cyano N-cyclohexyl-N'-methylcarbamimidothioate has a molecular weight of 197.31 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano N-cyclohexyl-N'-methylcarbamimidothioate is sourced from PubChem (CID 12550529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).