N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide

C15H19NO2S3 — CID 24894520

IUPACN-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide
SMILESCCSC(=S)SCC(=O)c1ccc(CN(C)C(C)=O)cc1
InChIInChI=1S/C15H19NO2S3/c1-4-20-15(19)21-10-14(18)13-7-5-12(6-8-13)9-16(3)11(2)17/h5-8H,4,9-10H2,1-3H3
InChIKeySFAAXJJCODFPCJ-UHFFFAOYSA-N
MW341.52 g/mol
LogP3.62
Rot. Bonds6

About N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide

N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide (PubChem CID 24894520) has the molecular formula C15H19NO2S3 and a molecular weight of 341.52 g/mol. Its IUPAC name is N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide
PubChem CID24894520
Molecular FormulaC15H19NO2S3
Molecular Weight341.52 g/mol
Exact Mass341.06
IUPAC NameN-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide
SMILESCCSC(=S)SCC(=O)c1ccc(CN(C)C(C)=O)cc1
InChIInChI=1S/C15H19NO2S3/c1-4-20-15(19)21-10-14(18)13-7-5-12(6-8-13)9-16(3)11(2)17/h5-8H,4,9-10H2,1-3H3
InChIKeySFAAXJJCODFPCJ-UHFFFAOYSA-N
XLogP3.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide?
The IUPAC name of N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide (CID 24894520) is N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide is CCSC(=S)SCC(=O)c1ccc(CN(C)C(C)=O)cc1.
What is the InChIKey of N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide?
The InChIKey is SFAAXJJCODFPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S3/c1-4-20-15(19)21-10-14(18)13-7-5-12(6-8-13)9-16(3)11(2)17/h5-8H,4,9-10H2,1-3H3.
What are the key properties of N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide?
N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide has a molecular weight of 341.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 24894520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).