methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate

C8H15N3S2 — CID 104864445

IUPACmethyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate
SMILESCS/C(=N\CC(C)(C)SC)NC#N
InChIInChI=1S/C8H15N3S2/c1-8(2,13-4)5-10-7(12-3)11-6-9/h5H2,1-4H3,(H,10,11)
InChIKeyLUWBMFQSDMJXEF-UHFFFAOYSA-N
MW217.36 g/mol
LogP1.92
Rot. Bonds3

About methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate

methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate (PubChem CID 104864445) has the molecular formula C8H15N3S2 and a molecular weight of 217.36 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate
PubChem CID104864445
Molecular FormulaC8H15N3S2
Molecular Weight217.36 g/mol
Exact Mass217.07
IUPAC Namemethyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate
SMILESCS/C(=N\CC(C)(C)SC)NC#N
InChIInChI=1S/C8H15N3S2/c1-8(2,13-4)5-10-7(12-3)11-6-9/h5H2,1-4H3,(H,10,11)
InChIKeyLUWBMFQSDMJXEF-UHFFFAOYSA-N
XLogP1.92
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate
CID 2805480
methyl N-cyano-N'-propylcarbamimidothioate
CID 13045204
methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate
CID 79006723
methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate
CID 2805481
methyl N-cyano-N'-(3-methylbutyl)carbamimidothioate
CID 21792825
methyl N-cyano-N'-(2-methylbutyl)carbamimidothioate
CID 80488834
methyl N-cyano-N'-(3-methylsulfanylpropyl)carbamimidothioate
CID 80489019
methyl N-cyano-N'-(2-methyl-3-methylsulfanylpropyl)carbamimidothioate
CID 80489020
methyl N-cyano-N'-(2,2-dimethylpropyl)carbamimidothioate
CID 80489637
methyl N-cyano-N'-(2-methylsulfanylpropyl)carbamimidothioate
CID 104861451
methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate
CID 104863149
methyl N-cyano-N'-(4-methylsulfanylbutan-2-yl)carbamimidothioate
CID 104864219

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate (CID 104864445) is methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate is CS/C(=N\CC(C)(C)SC)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate?
The InChIKey is LUWBMFQSDMJXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S2/c1-8(2,13-4)5-10-7(12-3)11-6-9/h5H2,1-4H3,(H,10,11).
What are the key properties of methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate?
methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate has a molecular weight of 217.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidothioate is sourced from PubChem (CID 104864445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).