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

C18H16ClNO2S3 — CID 24894775

IUPACN-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide
SMILESCCSC(=S)SCC(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClNO2S3/c1-2-24-18(23)25-11-16(21)12-3-5-13(6-4-12)17(22)20-15-9-7-14(19)8-10-15/h3-10H,2,11H2,1H3,(H,20,22)
InChIKeyRHEOWXVRBWQOPC-UHFFFAOYSA-N
MW409.99 g/mol
LogP5.55
Rot. Bonds6

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

N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide (PubChem CID 24894775) has the molecular formula C18H16ClNO2S3 and a molecular weight of 409.99 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide
PubChem CID24894775
Molecular FormulaC18H16ClNO2S3
Molecular Weight409.99 g/mol
Exact Mass409.00
IUPAC NameN-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide
SMILESCCSC(=S)SCC(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClNO2S3/c1-2-24-18(23)25-11-16(21)12-3-5-13(6-4-12)17(22)20-15-9-7-14(19)8-10-15/h3-10H,2,11H2,1H3,(H,20,22)
InChIKeyRHEOWXVRBWQOPC-UHFFFAOYSA-N
XLogP5.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.99
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide?
The IUPAC name of N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide (CID 24894775) is N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide is CCSC(=S)SCC(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide?
The InChIKey is RHEOWXVRBWQOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S3/c1-2-24-18(23)25-11-16(21)12-3-5-13(6-4-12)17(22)20-15-9-7-14(19)8-10-15/h3-10H,2,11H2,1H3,(H,20,22).
What are the key properties of N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide?
N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide has a molecular weight of 409.99 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide is sourced from PubChem (CID 24894775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).