2-(3,5-dimethylphenoxy)ethyl carbamimidothioate

C11H16N2OS — CID 36522087

IUPAC2-(3,5-dimethylphenoxy)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCOc1cc(C)cc(C)c1
InChIInChI=1S/C11H16N2OS/c1-8-5-9(2)7-10(6-8)14-3-4-15-11(12)13/h5-7H,3-4H2,1-2H3,(H3,12,13)
InChIKeyNQEMORPXVPZPQW-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.31
Rot. Bonds4

About 2-(3,5-dimethylphenoxy)ethyl carbamimidothioate

2-(3,5-dimethylphenoxy)ethyl carbamimidothioate (PubChem CID 36522087) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)ethyl carbamimidothioate
PubChem CID36522087
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name2-(3,5-dimethylphenoxy)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCOc1cc(C)cc(C)c1
InChIInChI=1S/C11H16N2OS/c1-8-5-9(2)7-10(6-8)14-3-4-15-11(12)13/h5-7H,3-4H2,1-2H3,(H3,12,13)
InChIKeyNQEMORPXVPZPQW-UHFFFAOYSA-N
XLogP2.31
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate
CID 36521491
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
2-(2-hydroxyethoxy)ethyl carbamimidothioate
CID 65212281
2-[2-(2-butoxyethoxy)ethoxy]ethyl carbamimidothioate
CID 104568452
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid
CID 43091595
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111078524
3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol
CID 79682193
N'-[2-(3,5-dimethylphenoxy)ethyl]morpholine-4-carboximidamide
CID 111078515
2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111078526
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)ethyl carbamimidothioate?
The IUPAC name of 2-(3,5-dimethylphenoxy)ethyl carbamimidothioate (CID 36522087) is 2-(3,5-dimethylphenoxy)ethyl carbamimidothioate.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)ethyl carbamimidothioate?
The canonical SMILES for 2-(3,5-dimethylphenoxy)ethyl carbamimidothioate is [H]/N=C(\N)SCCOc1cc(C)cc(C)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)ethyl carbamimidothioate?
The InChIKey is NQEMORPXVPZPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-8-5-9(2)7-10(6-8)14-3-4-15-11(12)13/h5-7H,3-4H2,1-2H3,(H3,12,13).
What are the key properties of 2-(3,5-dimethylphenoxy)ethyl carbamimidothioate?
2-(3,5-dimethylphenoxy)ethyl carbamimidothioate has a molecular weight of 224.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)ethyl carbamimidothioate is sourced from PubChem (CID 36522087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).