N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide

C15H19NO2S3 — CID 24895189

IUPACN-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide
SMILESCCSC(=S)SCC(=O)c1ccc(CCNC(C)=O)cc1
InChIInChI=1S/C15H19NO2S3/c1-3-20-15(19)21-10-14(18)13-6-4-12(5-7-13)8-9-16-11(2)17/h4-7H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyHKKFHCWTCWJBML-UHFFFAOYSA-N
MW341.52 g/mol
LogP3.32
Rot. Bonds7

About N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide

N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide (PubChem CID 24895189) has the molecular formula C15H19NO2S3 and a molecular weight of 341.52 g/mol. Its IUPAC name is N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide
PubChem CID24895189
Molecular FormulaC15H19NO2S3
Molecular Weight341.52 g/mol
Exact Mass341.06
IUPAC NameN-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide
SMILESCCSC(=S)SCC(=O)c1ccc(CCNC(C)=O)cc1
InChIInChI=1S/C15H19NO2S3/c1-3-20-15(19)21-10-14(18)13-6-4-12(5-7-13)8-9-16-11(2)17/h4-7H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyHKKFHCWTCWJBML-UHFFFAOYSA-N
XLogP3.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
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-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide (CID 24895189) is N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide is CCSC(=S)SCC(=O)c1ccc(CCNC(C)=O)cc1.
What is the InChIKey of N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide?
The InChIKey is HKKFHCWTCWJBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S3/c1-3-20-15(19)21-10-14(18)13-6-4-12(5-7-13)8-9-16-11(2)17/h4-7H,3,8-10H2,1-2H3,(H,16,17).
What are the key properties of N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide?
N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide has a molecular weight of 341.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 24895189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).