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

C19H19NO2S3 — CID 24894901

IUPACN-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide
SMILESCCSC(=S)SCC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H19NO2S3/c1-2-24-19(23)25-13-17(21)15-10-8-14(9-11-15)12-20-18(22)16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,20,22)
InChIKeyPYMUGRVCGWSHJJ-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.57
Rot. Bonds7

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

N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide (PubChem CID 24894901) has the molecular formula C19H19NO2S3 and a molecular weight of 389.57 g/mol. Its IUPAC name is N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide
PubChem CID24894901
Molecular FormulaC19H19NO2S3
Molecular Weight389.57 g/mol
Exact Mass389.06
IUPAC NameN-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide
SMILESCCSC(=S)SCC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H19NO2S3/c1-2-24-19(23)25-13-17(21)15-10-8-14(9-11-15)12-20-18(22)16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,20,22)
InChIKeyPYMUGRVCGWSHJJ-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-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide?
The IUPAC name of N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide (CID 24894901) is N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide is CCSC(=S)SCC(=O)c1ccc(CNC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide?
The InChIKey is PYMUGRVCGWSHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S3/c1-2-24-19(23)25-13-17(21)15-10-8-14(9-11-15)12-20-18(22)16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,20,22).
What are the key properties of N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide?
N-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]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-[[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]benzamide is sourced from PubChem (CID 24894901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).