methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate

C8H9N3S2 — CID 123638316

IUPACmethyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate
SMILESCS/C(=N\c1csc(C)c1)NC#N
InChIInChI=1S/C8H9N3S2/c1-6-3-7(4-13-6)11-8(12-2)10-5-9/h3-4H,1-2H3,(H,10,11)
InChIKeyAJKJRHSAVAXHEM-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.48
Rot. Bonds1

About methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate

methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate (PubChem CID 123638316) has the molecular formula C8H9N3S2 and a molecular weight of 211.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate
PubChem CID123638316
Molecular FormulaC8H9N3S2
Molecular Weight211.31 g/mol
Exact Mass211.02
IUPAC Namemethyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate
SMILESCS/C(=N\c1csc(C)c1)NC#N
InChIInChI=1S/C8H9N3S2/c1-6-3-7(4-13-6)11-8(12-2)10-5-9/h3-4H,1-2H3,(H,10,11)
InChIKeyAJKJRHSAVAXHEM-UHFFFAOYSA-N
XLogP2.48
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.48
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'-(5-methylthiophen-3-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate (CID 123638316) is methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate is CS/C(=N\c1csc(C)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate?
The InChIKey is AJKJRHSAVAXHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S2/c1-6-3-7(4-13-6)11-8(12-2)10-5-9/h3-4H,1-2H3,(H,10,11).
What are the key properties of methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate?
methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate has a molecular weight of 211.31 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate is sourced from PubChem (CID 123638316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).