methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate

C8H15N3S2 — CID 104866996

IUPACmethyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate
SMILESCS/C(=N\CCC(C)SC)NC#N
InChIInChI=1S/C8H15N3S2/c1-7(12-2)4-5-10-8(13-3)11-6-9/h7H,4-5H2,1-3H3,(H,10,11)
InChIKeyOWBPXRPLHMSKQW-UHFFFAOYSA-N
MW217.36 g/mol
LogP1.92
Rot. Bonds4

About methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate

methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate (PubChem CID 104866996) has the molecular formula C8H15N3S2 and a molecular weight of 217.36 g/mol. Its IUPAC name is methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate
PubChem CID104866996
Molecular FormulaC8H15N3S2
Molecular Weight217.36 g/mol
Exact Mass217.07
IUPAC Namemethyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate
SMILESCS/C(=N\CCC(C)SC)NC#N
InChIInChI=1S/C8H15N3S2/c1-7(12-2)4-5-10-8(13-3)11-6-9/h7H,4-5H2,1-3H3,(H,10,11)
InChIKeyOWBPXRPLHMSKQW-UHFFFAOYSA-N
XLogP1.92
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate (CID 104866996) is methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate is CS/C(=N\CCC(C)SC)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate?
The InChIKey is OWBPXRPLHMSKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S2/c1-7(12-2)4-5-10-8(13-3)11-6-9/h7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate?
methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate has a molecular weight of 217.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(3-methylsulfanylbutyl)carbamimidothioate is sourced from PubChem (CID 104866996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).