ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate

C16H18N2OS — CID 10755655

IUPACethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H18N2OS/c1-2-20-16(17)18-14-8-10-15(11-9-14)19-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,17,18)
InChIKeyOEJATAQTYJAWAB-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.96
Rot. Bonds5

About ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate

ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate (PubChem CID 10755655) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate
PubChem CID10755655
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Nameethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H18N2OS/c1-2-20-16(17)18-14-8-10-15(11-9-14)19-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,17,18)
InChIKeyOEJATAQTYJAWAB-UHFFFAOYSA-N
XLogP3.96
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate?
The IUPAC name of ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate (CID 10755655) is ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate.
What is the SMILES notation for ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate?
The canonical SMILES for ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate is CCS/C(N)=N\c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate?
The InChIKey is OEJATAQTYJAWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-2-20-16(17)18-14-8-10-15(11-9-14)19-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,17,18).
What are the key properties of ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate?
ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate has a molecular weight of 286.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate is sourced from PubChem (CID 10755655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).