methyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate

C9H17N3S — CID 104862443

IUPACmethyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate
SMILESCCCC(C)(C)/N=C(/NC#N)SC
InChIInChI=1S/C9H17N3S/c1-5-6-9(2,3)12-8(13-4)11-7-10/h5-6H2,1-4H3,(H,11,12)
InChIKeyFGHIDHDSULJRRI-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.35
Rot. Bonds3

About methyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate

methyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate (PubChem CID 104862443) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate
PubChem CID104862443
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Namemethyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate
SMILESCCCC(C)(C)/N=C(/NC#N)SC
InChIInChI=1S/C9H17N3S/c1-5-6-9(2,3)12-8(13-4)11-7-10/h5-6H2,1-4H3,(H,11,12)
InChIKeyFGHIDHDSULJRRI-UHFFFAOYSA-N
XLogP2.35
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.35
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-methylpentan-2-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate (CID 104862443) is methyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate is CCCC(C)(C)/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate?
The InChIKey is FGHIDHDSULJRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-5-6-9(2,3)12-8(13-4)11-7-10/h5-6H2,1-4H3,(H,11,12).
What are the key properties of methyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate?
methyl N-cyano-N'-(2-methylpentan-2-yl)carbamimidothioate has a molecular weight of 199.32 g/mol, XLogP of 2.35, 3 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-methylpentan-2-yl)carbamimidothioate is sourced from PubChem (CID 104862443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).