ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate

C12H15ClN2S — CID 2140306

IUPACethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(/Nc1ccc(Cl)cc1)SCC
InChIInChI=1S/C12H15ClN2S/c1-3-9-14-12(16-4-2)15-11-7-5-10(13)6-8-11/h3,5-8H,1,4,9H2,2H3,(H,14,15)
InChIKeyKTMUJQAVUAGNJY-UHFFFAOYSA-N
MW254.79 g/mol
LogP4.05
Rot. Bonds4

About ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate

ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate (PubChem CID 2140306) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate
PubChem CID2140306
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Nameethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(/Nc1ccc(Cl)cc1)SCC
InChIInChI=1S/C12H15ClN2S/c1-3-9-14-12(16-4-2)15-11-7-5-10(13)6-8-11/h3,5-8H,1,4,9H2,2H3,(H,14,15)
InChIKeyKTMUJQAVUAGNJY-UHFFFAOYSA-N
XLogP4.05
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate?
The IUPAC name of ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate (CID 2140306) is ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate.
What is the SMILES notation for ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate?
The canonical SMILES for ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate is C=CC/N=C(/Nc1ccc(Cl)cc1)SCC.
What is the InChIKey of ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate?
The InChIKey is KTMUJQAVUAGNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-3-9-14-12(16-4-2)15-11-7-5-10(13)6-8-11/h3,5-8H,1,4,9H2,2H3,(H,14,15).
What are the key properties of ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate?
ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate has a molecular weight of 254.79 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-chlorophenyl)-N'-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 2140306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).