methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate

C9H14N4OS — CID 102889038

IUPACmethyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCCN(C)C(=O)C1
InChIInChI=1S/C9H14N4OS/c1-12-4-3-5-13(6-8(12)14)9(15-2)11-7-10/h3-6H2,1-2H3/b11-9-
InChIKeyLSPWVCLEWHCXRB-LUAWRHEFSA-N
MW226.30 g/mol
LogP0.35
Rot. Bonds

About methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate

methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate (PubChem CID 102889038) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate
PubChem CID102889038
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Namemethyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCCN(C)C(=O)C1
InChIInChI=1S/C9H14N4OS/c1-12-4-3-5-13(6-8(12)14)9(15-2)11-7-10/h3-6H2,1-2H3/b11-9-
InChIKeyLSPWVCLEWHCXRB-LUAWRHEFSA-N
XLogP0.35
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate?
The IUPAC name of methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate (CID 102889038) is methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate.
What is the SMILES notation for methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate?
The canonical SMILES for methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate is CS/C(=N\C#N)N1CCCN(C)C(=O)C1.
What is the InChIKey of methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate?
The InChIKey is LSPWVCLEWHCXRB-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-12-4-3-5-13(6-8(12)14)9(15-2)11-7-10/h3-6H2,1-2H3/b11-9-.
What are the key properties of methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate?
methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate has a molecular weight of 226.30 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate is sourced from PubChem (CID 102889038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).