methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate

C8H9N3S2 — CID 2726472

IUPACmethyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate
SMILESCS/C(=N\Cc1cccs1)NC#N
InChIInChI=1S/C8H9N3S2/c1-12-8(11-6-9)10-5-7-3-2-4-13-7/h2-4H,5H2,1H3,(H,10,11)
InChIKeyISEUMYDZLFQNNQ-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.04
Rot. Bonds2

About methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate

methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate (PubChem CID 2726472) has the molecular formula C8H9N3S2 and a molecular weight of 211.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate
PubChem CID2726472
Molecular FormulaC8H9N3S2
Molecular Weight211.31 g/mol
Exact Mass211.02
IUPAC Namemethyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate
SMILESCS/C(=N\Cc1cccs1)NC#N
InChIInChI=1S/C8H9N3S2/c1-12-8(11-6-9)10-5-7-3-2-4-13-7/h2-4H,5H2,1H3,(H,10,11)
InChIKeyISEUMYDZLFQNNQ-UHFFFAOYSA-N
XLogP2.04
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.04
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'}

Analyze methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate (CID 2726472) is methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate is CS/C(=N\Cc1cccs1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate?
The InChIKey is ISEUMYDZLFQNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S2/c1-12-8(11-6-9)10-5-7-3-2-4-13-7/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate?
methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate has a molecular weight of 211.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(thiophen-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 2726472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).