N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate

C23H32N2O4S — CID 172595876

IUPACN-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate
SMILESCCN(C)CC.COc1ccc(-c2ccc(OC)cc2SC(=O)N(C)C)c(C=O)c1
InChIInChI=1S/C18H19NO4S.C5H13N/c1-19(2)18(21)24-17-10-14(23-4)6-8-16(17)15-7-5-13(22-3)9-12(15)11-20;1-4-6(3)5-2/h5-11H,1-4H3;4-5H2,1-3H3
InChIKeyCNWGDFAKQILBBR-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.91
Rot. Bonds7

About N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate

N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate (PubChem CID 172595876) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameN-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate
PubChem CID172595876
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC NameN-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate
SMILESCCN(C)CC.COc1ccc(-c2ccc(OC)cc2SC(=O)N(C)C)c(C=O)c1
InChIInChI=1S/C18H19NO4S.C5H13N/c1-19(2)18(21)24-17-10-14(23-4)6-8-16(17)15-7-5-13(22-3)9-12(15)11-20;1-4-6(3)5-2/h5-11H,1-4H3;4-5H2,1-3H3
InChIKeyCNWGDFAKQILBBR-UHFFFAOYSA-N
XLogP4.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate?
The IUPAC name of N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate (CID 172595876) is N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate is CCN(C)CC.COc1ccc(-c2ccc(OC)cc2SC(=O)N(C)C)c(C=O)c1.
What is the InChIKey of N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate?
The InChIKey is CNWGDFAKQILBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S.C5H13N/c1-19(2)18(21)24-17-10-14(23-4)6-8-16(17)15-7-5-13(22-3)9-12(15)11-20;1-4-6(3)5-2/h5-11H,1-4H3;4-5H2,1-3H3.
What are the key properties of N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate?
N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate has a molecular weight of 432.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 172595876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).