methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate

C9H17N3S2 — CID 2805480

IUPACmethyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\CCSC(C)(C)C)NC#N
InChIInChI=1S/C9H17N3S2/c1-9(2,3)14-6-5-11-8(13-4)12-7-10/h5-6H2,1-4H3,(H,11,12)
InChIKeyQTFSNAJDDGKDOE-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.31
Rot. Bonds3

About methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate

methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate (PubChem CID 2805480) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate
PubChem CID2805480
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC Namemethyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\CCSC(C)(C)C)NC#N
InChIInChI=1S/C9H17N3S2/c1-9(2,3)14-6-5-11-8(13-4)12-7-10/h5-6H2,1-4H3,(H,11,12)
InChIKeyQTFSNAJDDGKDOE-UHFFFAOYSA-N
XLogP2.31
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate (CID 2805480) is methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate is CS/C(=N\CCSC(C)(C)C)NC#N.
What is the InChIKey of methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate?
The InChIKey is QTFSNAJDDGKDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-9(2,3)14-6-5-11-8(13-4)12-7-10/h5-6H2,1-4H3,(H,11,12).
What are the key properties of methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate?
methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate has a molecular weight of 231.39 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-tert-butylsulfanylethyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 2805480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).