N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide

C19H19NO2S3 — CID 24894643

IUPACN-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide
SMILESCCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H19NO2S3/c1-2-24-19(23)25-13-17(21)15-8-10-16(11-9-15)18(22)20-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,20,22)
InChIKeyORYRCWITJMCAJX-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.57
Rot. Bonds7

About N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide

N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide (PubChem CID 24894643) has the molecular formula C19H19NO2S3 and a molecular weight of 389.57 g/mol. Its IUPAC name is N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide
PubChem CID24894643
Molecular FormulaC19H19NO2S3
Molecular Weight389.57 g/mol
Exact Mass389.06
IUPAC NameN-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide
SMILESCCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H19NO2S3/c1-2-24-19(23)25-13-17(21)15-8-10-16(11-9-15)18(22)20-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,20,22)
InChIKeyORYRCWITJMCAJX-UHFFFAOYSA-N
XLogP4.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.57
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-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide?
The IUPAC name of N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide (CID 24894643) is N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide.
What is the SMILES notation for N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide?
The canonical SMILES for N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide is CCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide?
The InChIKey is ORYRCWITJMCAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S3/c1-2-24-19(23)25-13-17(21)15-8-10-16(11-9-15)18(22)20-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,20,22).
What are the key properties of N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide?
N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide has a molecular weight of 389.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide is sourced from PubChem (CID 24894643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).