nonyl N-[(E)-benzylideneamino]carbamodithioate

C17H26N2S2 — CID 12948629

IUPACnonyl N-[(E)-benzylideneamino]carbamodithioate
SMILESCCCCCCCCCSC(=S)N/N=C/c1ccccc1
InChIInChI=1S/C17H26N2S2/c1-2-3-4-5-6-7-11-14-21-17(20)19-18-15-16-12-9-8-10-13-16/h8-10,12-13,15H,2-7,11,14H2,1H3,(H,19,20)/b18-15+
InChIKeyCXJXTCFKQAFZAJ-OBGWFSINSA-N
MW322.54 g/mol
LogP5.38
Rot. Bonds10

About nonyl N-[(E)-benzylideneamino]carbamodithioate

nonyl N-[(E)-benzylideneamino]carbamodithioate (PubChem CID 12948629) has the molecular formula C17H26N2S2 and a molecular weight of 322.54 g/mol. Its IUPAC name is nonyl N-[(E)-benzylideneamino]carbamodithioate.

Molecular Properties

Compound Namenonyl N-[(E)-benzylideneamino]carbamodithioate
PubChem CID12948629
Molecular FormulaC17H26N2S2
Molecular Weight322.54 g/mol
Exact Mass322.15
IUPAC Namenonyl N-[(E)-benzylideneamino]carbamodithioate
SMILESCCCCCCCCCSC(=S)N/N=C/c1ccccc1
InChIInChI=1S/C17H26N2S2/c1-2-3-4-5-6-7-11-14-21-17(20)19-18-15-16-12-9-8-10-13-16/h8-10,12-13,15H,2-7,11,14H2,1H3,(H,19,20)/b18-15+
InChIKeyCXJXTCFKQAFZAJ-OBGWFSINSA-N
XLogP5.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze nonyl N-[(E)-benzylideneamino]carbamodithioate 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-[(E)-benzylideneamino]carbamodithioate?
The IUPAC name of nonyl N-[(E)-benzylideneamino]carbamodithioate (CID 12948629) is nonyl N-[(E)-benzylideneamino]carbamodithioate.
What is the SMILES notation for nonyl N-[(E)-benzylideneamino]carbamodithioate?
The canonical SMILES for nonyl N-[(E)-benzylideneamino]carbamodithioate is CCCCCCCCCSC(=S)N/N=C/c1ccccc1.
What is the InChIKey of nonyl N-[(E)-benzylideneamino]carbamodithioate?
The InChIKey is CXJXTCFKQAFZAJ-OBGWFSINSA-N. The full InChI is InChI=1S/C17H26N2S2/c1-2-3-4-5-6-7-11-14-21-17(20)19-18-15-16-12-9-8-10-13-16/h8-10,12-13,15H,2-7,11,14H2,1H3,(H,19,20)/b18-15+.
What are the key properties of nonyl N-[(E)-benzylideneamino]carbamodithioate?
nonyl N-[(E)-benzylideneamino]carbamodithioate has a molecular weight of 322.54 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl N-[(E)-benzylideneamino]carbamodithioate is sourced from PubChem (CID 12948629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).