4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide

C17H25ClN2OS2 — CID 88500918

IUPAC4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide
SMILESCCc1ccc(C(=S)NCCCSC)cc1NC(=O)CCCCl
InChIInChI=1S/C17H25ClN2OS2/c1-3-13-7-8-14(17(22)19-10-5-11-23-2)12-15(13)20-16(21)6-4-9-18/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyVFRMPBHRYSLQAH-UHFFFAOYSA-N
MW372.99 g/mol
LogP4.22
Rot. Bonds10

About 4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide

4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide (PubChem CID 88500918) has the molecular formula C17H25ClN2OS2 and a molecular weight of 372.99 g/mol. Its IUPAC name is 4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide
PubChem CID88500918
Molecular FormulaC17H25ClN2OS2
Molecular Weight372.99 g/mol
Exact Mass372.11
IUPAC Name4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide
SMILESCCc1ccc(C(=S)NCCCSC)cc1NC(=O)CCCCl
InChIInChI=1S/C17H25ClN2OS2/c1-3-13-7-8-14(17(22)19-10-5-11-23-2)12-15(13)20-16(21)6-4-9-18/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyVFRMPBHRYSLQAH-UHFFFAOYSA-N
XLogP4.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.99
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide 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 4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide?
The IUPAC name of 4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide (CID 88500918) is 4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide.
What is the SMILES notation for 4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide?
The canonical SMILES for 4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide is CCc1ccc(C(=S)NCCCSC)cc1NC(=O)CCCCl.
What is the InChIKey of 4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide?
The InChIKey is VFRMPBHRYSLQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2OS2/c1-3-13-7-8-14(17(22)19-10-5-11-23-2)12-15(13)20-16(21)6-4-9-18/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide?
4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide has a molecular weight of 372.99 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide is sourced from PubChem (CID 88500918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).