methyl N'-tert-butyl-N-cyanocarbamimidothioate

C7H13N3S — CID 12622367

IUPACmethyl N'-tert-butyl-N-cyanocarbamimidothioate
SMILESCS/C(=N\C(C)(C)C)NC#N
InChIInChI=1S/C7H13N3S/c1-7(2,3)10-6(11-4)9-5-8/h1-4H3,(H,9,10)
InChIKeyVVZJCIJTYJBLFZ-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.57
Rot. Bonds

About methyl N'-tert-butyl-N-cyanocarbamimidothioate

methyl N'-tert-butyl-N-cyanocarbamimidothioate (PubChem CID 12622367) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is methyl N'-tert-butyl-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-tert-butyl-N-cyanocarbamimidothioate
PubChem CID12622367
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Namemethyl N'-tert-butyl-N-cyanocarbamimidothioate
SMILESCS/C(=N\C(C)(C)C)NC#N
InChIInChI=1S/C7H13N3S/c1-7(2,3)10-6(11-4)9-5-8/h1-4H3,(H,9,10)
InChIKeyVVZJCIJTYJBLFZ-UHFFFAOYSA-N
XLogP1.57
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.57
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'-tert-butyl-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-tert-butyl-N-cyanocarbamimidothioate (CID 12622367) is methyl N'-tert-butyl-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-tert-butyl-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-tert-butyl-N-cyanocarbamimidothioate is CS/C(=N\C(C)(C)C)NC#N.
What is the InChIKey of methyl N'-tert-butyl-N-cyanocarbamimidothioate?
The InChIKey is VVZJCIJTYJBLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-7(2,3)10-6(11-4)9-5-8/h1-4H3,(H,9,10).
What are the key properties of methyl N'-tert-butyl-N-cyanocarbamimidothioate?
methyl N'-tert-butyl-N-cyanocarbamimidothioate has a molecular weight of 171.27 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-tert-butyl-N-cyanocarbamimidothioate is sourced from PubChem (CID 12622367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).