[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate

C15H23N3O2S — CID 3124104

IUPAC[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(COCC)c1c(C)cccc1CC
InChIInChI=1S/C15H23N3O2S/c1-4-12-8-6-7-11(3)14(12)18(10-20-5-2)13(19)9-21-15(16)17/h6-8H,4-5,9-10H2,1-3H3,(H3,16,17)
InChIKeyPRDGCALPZHLIPD-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.51
Rot. Bonds7

About [2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate

[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate (PubChem CID 3124104) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is [2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate
PubChem CID3124104
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(COCC)c1c(C)cccc1CC
InChIInChI=1S/C15H23N3O2S/c1-4-12-8-6-7-11(3)14(12)18(10-20-5-2)13(19)9-21-15(16)17/h6-8H,4-5,9-10H2,1-3H3,(H3,16,17)
InChIKeyPRDGCALPZHLIPD-UHFFFAOYSA-N
XLogP2.51
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate (CID 3124104) is [2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N(COCC)c1c(C)cccc1CC.
What is the InChIKey of [2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate?
The InChIKey is PRDGCALPZHLIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-12-8-6-7-11(3)14(12)18(10-20-5-2)13(19)9-21-15(16)17/h6-8H,4-5,9-10H2,1-3H3,(H3,16,17).
What are the key properties of [2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate?
[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate has a molecular weight of 309.44 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 3124104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).