nonyl N-benzamidocarbamodithioate

C17H26N2OS2 — CID 12948613

IUPACnonyl N-benzamidocarbamodithioate
SMILESCCCCCCCCCSC(=S)NNC(=O)c1ccccc1
InChIInChI=1S/C17H26N2OS2/c1-2-3-4-5-6-7-11-14-22-17(21)19-18-16(20)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H,18,20)(H,19,21)
InChIKeyJPSCGLUBKHHORN-UHFFFAOYSA-N
MW338.54 g/mol
LogP4.69
Rot. Bonds9

About nonyl N-benzamidocarbamodithioate

nonyl N-benzamidocarbamodithioate (PubChem CID 12948613) has the molecular formula C17H26N2OS2 and a molecular weight of 338.54 g/mol. Its IUPAC name is nonyl N-benzamidocarbamodithioate.

Molecular Properties

Compound Namenonyl N-benzamidocarbamodithioate
PubChem CID12948613
Molecular FormulaC17H26N2OS2
Molecular Weight338.54 g/mol
Exact Mass338.15
IUPAC Namenonyl N-benzamidocarbamodithioate
SMILESCCCCCCCCCSC(=S)NNC(=O)c1ccccc1
InChIInChI=1S/C17H26N2OS2/c1-2-3-4-5-6-7-11-14-22-17(21)19-18-16(20)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H,18,20)(H,19,21)
InChIKeyJPSCGLUBKHHORN-UHFFFAOYSA-N
XLogP4.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze nonyl N-benzamidocarbamodithioate 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 nonyl N-benzamidocarbamodithioate?
The IUPAC name of nonyl N-benzamidocarbamodithioate (CID 12948613) is nonyl N-benzamidocarbamodithioate.
What is the SMILES notation for nonyl N-benzamidocarbamodithioate?
The canonical SMILES for nonyl N-benzamidocarbamodithioate is CCCCCCCCCSC(=S)NNC(=O)c1ccccc1.
What is the InChIKey of nonyl N-benzamidocarbamodithioate?
The InChIKey is JPSCGLUBKHHORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS2/c1-2-3-4-5-6-7-11-14-22-17(21)19-18-16(20)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H,18,20)(H,19,21).
What are the key properties of nonyl N-benzamidocarbamodithioate?
nonyl N-benzamidocarbamodithioate has a molecular weight of 338.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl N-benzamidocarbamodithioate is sourced from PubChem (CID 12948613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).