methyl N-cyanoazepane-1-carboximidothioate

C9H15N3S — CID 12856236

IUPACmethyl N-cyanoazepane-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCCCCC1
InChIInChI=1S/C9H15N3S/c1-13-9(11-8-10)12-6-4-2-3-5-7-12/h2-7H2,1H3/b11-9-
InChIKeyCOWMJUXPTWGJNI-LUAWRHEFSA-N
MW197.31 g/mol
LogP2.06
Rot. Bonds

About methyl N-cyanoazepane-1-carboximidothioate

methyl N-cyanoazepane-1-carboximidothioate (PubChem CID 12856236) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is methyl N-cyanoazepane-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyanoazepane-1-carboximidothioate
PubChem CID12856236
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Namemethyl N-cyanoazepane-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCCCCC1
InChIInChI=1S/C9H15N3S/c1-13-9(11-8-10)12-6-4-2-3-5-7-12/h2-7H2,1H3/b11-9-
InChIKeyCOWMJUXPTWGJNI-LUAWRHEFSA-N
XLogP2.06
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
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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Related Compounds

methyl N-cyano-4-methylazepane-1-carboximidothioate
CID 80489048
[[Hexyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
CID 87896744
methyl N-cyano-2-methylazepane-1-carboximidothioate
CID 80488669
methyl N-cyano-4-ethylazepane-1-carboximidothioate
CID 80488881
methyl N-cyano-4-propylazepane-1-carboximidothioate
CID 80488915
methyl N-cyano-4-propan-2-ylazepane-1-carboximidothioate
CID 80488916
methyl N-cyano-4,4-dimethylazepane-1-carboximidothioate
CID 80489087
methyl N'-cyano-N-methyl-N-pentylcarbamimidothioate
CID 80489983
methyl N-cyano-2-ethylazepane-1-carboximidothioate
CID 104689829

Frequently Asked Questions

What is the IUPAC name of methyl N-cyanoazepane-1-carboximidothioate?
The IUPAC name of methyl N-cyanoazepane-1-carboximidothioate (CID 12856236) is methyl N-cyanoazepane-1-carboximidothioate.
What is the SMILES notation for methyl N-cyanoazepane-1-carboximidothioate?
The canonical SMILES for methyl N-cyanoazepane-1-carboximidothioate is CS/C(=N\C#N)N1CCCCCC1.
What is the InChIKey of methyl N-cyanoazepane-1-carboximidothioate?
The InChIKey is COWMJUXPTWGJNI-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H15N3S/c1-13-9(11-8-10)12-6-4-2-3-5-7-12/h2-7H2,1H3/b11-9-.
What are the key properties of methyl N-cyanoazepane-1-carboximidothioate?
methyl N-cyanoazepane-1-carboximidothioate has a molecular weight of 197.31 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyanoazepane-1-carboximidothioate is sourced from PubChem (CID 12856236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).