ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate

C12H15N3OS — CID 6342541

IUPACethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(/NC#N)SCC)cc1
InChIInChI=1S/C12H15N3OS/c1-3-16-11-7-5-10(6-8-11)15-12(14-9-13)17-4-2/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyHBIGVILDVPQBLW-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.90
Rot. Bonds4

About ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate

ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate (PubChem CID 6342541) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate
PubChem CID6342541
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Nameethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(/NC#N)SCC)cc1
InChIInChI=1S/C12H15N3OS/c1-3-16-11-7-5-10(6-8-11)15-12(14-9-13)17-4-2/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyHBIGVILDVPQBLW-UHFFFAOYSA-N
XLogP2.90
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.90
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 ethyl N-cyano-N'-(4-ethoxyphenyl)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 ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate?
The IUPAC name of ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate (CID 6342541) is ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate.
What is the SMILES notation for ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate?
The canonical SMILES for ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate is CCOc1ccc(/N=C(/NC#N)SCC)cc1.
What is the InChIKey of ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate?
The InChIKey is HBIGVILDVPQBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-16-11-7-5-10(6-8-11)15-12(14-9-13)17-4-2/h5-8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate?
ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate has a molecular weight of 249.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate is sourced from PubChem (CID 6342541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).