methyl N-butyl-N'-cyano-N-methylcarbamimidothioate

C8H15N3S — CID 19989955

IUPACmethyl N-butyl-N'-cyano-N-methylcarbamimidothioate
SMILESCCCCN(C)/C(=N/C#N)SC
InChIInChI=1S/C8H15N3S/c1-4-5-6-11(2)8(12-3)10-7-9/h4-6H2,1-3H3/b10-8-
InChIKeyIEMFBLJHPNDXDV-NTMALXAHSA-N
MW185.30 g/mol
LogP1.92
Rot. Bonds3

About methyl N-butyl-N'-cyano-N-methylcarbamimidothioate

methyl N-butyl-N'-cyano-N-methylcarbamimidothioate (PubChem CID 19989955) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is methyl N-butyl-N'-cyano-N-methylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-butyl-N'-cyano-N-methylcarbamimidothioate
PubChem CID19989955
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Namemethyl N-butyl-N'-cyano-N-methylcarbamimidothioate
SMILESCCCCN(C)/C(=N/C#N)SC
InChIInChI=1S/C8H15N3S/c1-4-5-6-11(2)8(12-3)10-7-9/h4-6H2,1-3H3/b10-8-
InChIKeyIEMFBLJHPNDXDV-NTMALXAHSA-N
XLogP1.92
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 51.92
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

1-methyl-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine
CID 3371191
methyl N-cyanopyrrolidine-1-carbimidothioate
CID 12364829
methyl N'-cyano-N-propyl-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 80488711
methyl N-cyanopiperidine-1-carbimidothioate
CID 10261787
methyl N,N'-dimethyl-N-propylcarbamimidothioate
CID 21718287
Dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride
CID 22756149
ethyl N'-cyano-N,N-dipropylcarbamimidothioate
CID 53674436
methyl N'-butyl-N-cyano-N-methylcarbamimidothioate
CID 54388086
methyl N'-cyano-N,N-diethylcarbamimidothioate
CID 80489751
[[Butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
CID 87807824
[[Butyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
CID 87895646
[[Heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
CID 87896406

Frequently Asked Questions

What is the IUPAC name of methyl N-butyl-N'-cyano-N-methylcarbamimidothioate?
The IUPAC name of methyl N-butyl-N'-cyano-N-methylcarbamimidothioate (CID 19989955) is methyl N-butyl-N'-cyano-N-methylcarbamimidothioate.
What is the SMILES notation for methyl N-butyl-N'-cyano-N-methylcarbamimidothioate?
The canonical SMILES for methyl N-butyl-N'-cyano-N-methylcarbamimidothioate is CCCCN(C)/C(=N/C#N)SC.
What is the InChIKey of methyl N-butyl-N'-cyano-N-methylcarbamimidothioate?
The InChIKey is IEMFBLJHPNDXDV-NTMALXAHSA-N. The full InChI is InChI=1S/C8H15N3S/c1-4-5-6-11(2)8(12-3)10-7-9/h4-6H2,1-3H3/b10-8-.
What are the key properties of methyl N-butyl-N'-cyano-N-methylcarbamimidothioate?
methyl N-butyl-N'-cyano-N-methylcarbamimidothioate has a molecular weight of 185.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butyl-N'-cyano-N-methylcarbamimidothioate is sourced from PubChem (CID 19989955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).