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

C15H23IN2S — CID 45264329

IUPACethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide
SMILESCCS/C(N)=N\c1ccc(C2CCCCC2)cc1.I
InChIInChI=1S/C15H22N2S.HI/c1-2-18-15(16)17-14-10-8-13(9-11-14)12-6-4-3-5-7-12;/h8-12H,2-7H2,1H3,(H2,16,17);1H
InChIKeyKSTSEWMWKZWRJB-UHFFFAOYSA-N
MW390.33 g/mol
LogP5.05
Rot. Bonds3

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

ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide (PubChem CID 45264329) has the molecular formula C15H23IN2S and a molecular weight of 390.33 g/mol. Its IUPAC name is ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide.

Molecular Properties

Compound Nameethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide
PubChem CID45264329
Molecular FormulaC15H23IN2S
Molecular Weight390.33 g/mol
Exact Mass390.06
IUPAC Nameethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide
SMILESCCS/C(N)=N\c1ccc(C2CCCCC2)cc1.I
InChIInChI=1S/C15H22N2S.HI/c1-2-18-15(16)17-14-10-8-13(9-11-14)12-6-4-3-5-7-12;/h8-12H,2-7H2,1H3,(H2,16,17);1H
InChIKeyKSTSEWMWKZWRJB-UHFFFAOYSA-N
XLogP5.05
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.33
LogP ≤ 55.05
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide?
The IUPAC name of ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide (CID 45264329) is ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide.
What is the SMILES notation for ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide?
The canonical SMILES for ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide is CCS/C(N)=N\c1ccc(C2CCCCC2)cc1.I.
What is the InChIKey of ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide?
The InChIKey is KSTSEWMWKZWRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S.HI/c1-2-18-15(16)17-14-10-8-13(9-11-14)12-6-4-3-5-7-12;/h8-12H,2-7H2,1H3,(H2,16,17);1H.
What are the key properties of ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide?
ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide has a molecular weight of 390.33 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide is sourced from PubChem (CID 45264329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).