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

C10H15IN2OS — CID 45260421

IUPACethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide
SMILESCCS/C(N)=N\c1ccc(OC)cc1.I
InChIInChI=1S/C10H14N2OS.HI/c1-3-14-10(11)12-8-4-6-9(13-2)7-5-8;/h4-7H,3H2,1-2H3,(H2,11,12);1H
InChIKeyZCMJXSQLOPCBTM-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.01
Rot. Bonds3

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

ethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide (PubChem CID 45260421) has the molecular formula C10H15IN2OS and a molecular weight of 338.21 g/mol. Its IUPAC name is ethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide.

Molecular Properties

Compound Nameethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide
PubChem CID45260421
Molecular FormulaC10H15IN2OS
Molecular Weight338.21 g/mol
Exact Mass337.99
IUPAC Nameethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide
SMILESCCS/C(N)=N\c1ccc(OC)cc1.I
InChIInChI=1S/C10H14N2OS.HI/c1-3-14-10(11)12-8-4-6-9(13-2)7-5-8;/h4-7H,3H2,1-2H3,(H2,11,12);1H
InChIKeyZCMJXSQLOPCBTM-UHFFFAOYSA-N
XLogP3.01
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.01
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-methoxyphenyl)carbamimidothioate;hydroiodide?
The IUPAC name of ethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide (CID 45260421) is ethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide.
What is the SMILES notation for ethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide?
The canonical SMILES for ethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide is CCS/C(N)=N\c1ccc(OC)cc1.I.
What is the InChIKey of ethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide?
The InChIKey is ZCMJXSQLOPCBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS.HI/c1-3-14-10(11)12-8-4-6-9(13-2)7-5-8;/h4-7H,3H2,1-2H3,(H2,11,12);1H.
What are the key properties of ethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide?
ethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide has a molecular weight of 338.21 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(4-methoxyphenyl)carbamimidothioate;hydroiodide is sourced from PubChem (CID 45260421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).