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

C14H17NO2S3 — CID 24894517

IUPACN-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide
SMILESCCSC(=S)SCC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C14H17NO2S3/c1-3-19-14(18)20-9-13(17)12-6-4-11(5-7-12)8-15-10(2)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyFMQROAYESWRZHI-UHFFFAOYSA-N
MW327.50 g/mol
LogP3.28
Rot. Bonds6

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

N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide (PubChem CID 24894517) has the molecular formula C14H17NO2S3 and a molecular weight of 327.50 g/mol. Its IUPAC name is N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide
PubChem CID24894517
Molecular FormulaC14H17NO2S3
Molecular Weight327.50 g/mol
Exact Mass327.04
IUPAC NameN-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide
SMILESCCSC(=S)SCC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C14H17NO2S3/c1-3-19-14(18)20-9-13(17)12-6-4-11(5-7-12)8-15-10(2)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyFMQROAYESWRZHI-UHFFFAOYSA-N
XLogP3.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.28
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-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide (CID 24894517) is N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide is CCSC(=S)SCC(=O)c1ccc(CNC(C)=O)cc1.
What is the InChIKey of N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide?
The InChIKey is FMQROAYESWRZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S3/c1-3-19-14(18)20-9-13(17)12-6-4-11(5-7-12)8-15-10(2)16/h4-7H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide?
N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide has a molecular weight of 327.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide is sourced from PubChem (CID 24894517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).