2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate

C17H19ClN2O2S — CID 8775293

IUPAC2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(/N)SCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClN2O2S/c1-2-21-15-9-5-14(6-10-15)20-17(19)23-12-11-22-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H2,19,20)
InChIKeyKPPILAGLMTZCMF-UHFFFAOYSA-N
MW350.87 g/mol
LogP4.50
Rot. Bonds7

About 2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate

2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate (PubChem CID 8775293) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
PubChem CID8775293
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(/N)SCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClN2O2S/c1-2-21-15-9-5-14(6-10-15)20-17(19)23-12-11-22-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H2,19,20)
InChIKeyKPPILAGLMTZCMF-UHFFFAOYSA-N
XLogP4.50
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
CID 8776546
2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
CID 77059870
2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775071
2-(2-fluorophenoxy)ethyl N'-(4-chlorophenyl)carbamimidothioate
CID 8775323
2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate
CID 8776606
2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776659
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 56836305
(2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775307
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089
2-(2,4-dichlorophenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776664
1-(diaminomethylidene)-2-(4-ethoxyphenyl)guanidine
CID 29671

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate (CID 8775293) is 2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate is CCOc1ccc(/N=C(/N)SCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate?
The InChIKey is KPPILAGLMTZCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-2-21-15-9-5-14(6-10-15)20-17(19)23-12-11-22-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H2,19,20).
What are the key properties of 2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate?
2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate has a molecular weight of 350.87 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate is sourced from PubChem (CID 8775293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).