ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide

C16H19IN2OS — CID 45264407

IUPACethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide
SMILESCCS/C(N)=N\c1ccc(OCc2ccccc2)cc1.I
InChIInChI=1S/C16H18N2OS.HI/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);1H
InChIKeyRENHHXGRTGERAL-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.58
Rot. Bonds5

About ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide

ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide (PubChem CID 45264407) has the molecular formula C16H19IN2OS and a molecular weight of 414.31 g/mol. Its IUPAC name is ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide.

Molecular Properties

Compound Nameethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide
PubChem CID45264407
Molecular FormulaC16H19IN2OS
Molecular Weight414.31 g/mol
Exact Mass414.03
IUPAC Nameethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide
SMILESCCS/C(N)=N\c1ccc(OCc2ccccc2)cc1.I
InChIInChI=1S/C16H18N2OS.HI/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);1H
InChIKeyRENHHXGRTGERAL-UHFFFAOYSA-N
XLogP4.58
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.58
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide?
The IUPAC name of ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide (CID 45264407) is ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide.
What is the SMILES notation for ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide?
The canonical SMILES for ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide is CCS/C(N)=N\c1ccc(OCc2ccccc2)cc1.I.
What is the InChIKey of ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide?
The InChIKey is RENHHXGRTGERAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS.HI/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);1H.
What are the key properties of ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide?
ethyl N'-(4-phenylmethoxyphenyl)carbamimidothioate;hydroiodide has a molecular weight of 414.31 g/mol, XLogP of 4.58, 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;hydroiodide is sourced from PubChem (CID 45264407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).