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

C7H13N3S — CID 79006723

IUPACmethyl N-cyano-N'-(2-methylpropyl)carbamimidothioate
SMILESCS/C(=N\CC(C)C)NC#N
InChIInChI=1S/C7H13N3S/c1-6(2)4-9-7(11-3)10-5-8/h6H,4H2,1-3H3,(H,9,10)
InChIKeyMAOAHLCDYMJYAQ-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.43
Rot. Bonds2

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

methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate (PubChem CID 79006723) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-methylpropyl)carbamimidothioate
PubChem CID79006723
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Namemethyl N-cyano-N'-(2-methylpropyl)carbamimidothioate
SMILESCS/C(=N\CC(C)C)NC#N
InChIInChI=1S/C7H13N3S/c1-6(2)4-9-7(11-3)10-5-8/h6H,4H2,1-3H3,(H,9,10)
InChIKeyMAOAHLCDYMJYAQ-UHFFFAOYSA-N
XLogP1.43
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate (CID 79006723) is methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate is CS/C(=N\CC(C)C)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate?
The InChIKey is MAOAHLCDYMJYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-6(2)4-9-7(11-3)10-5-8/h6H,4H2,1-3H3,(H,9,10).
What are the key properties of methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate?
methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate has a molecular weight of 171.27 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-methylpropyl)carbamimidothioate is sourced from PubChem (CID 79006723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).