1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate

C49H97NS3 — CID 87966567

IUPAC1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate
SMILESCCCCCCCCCCCCCCCC(=S)SC(C)CNC(=S)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C49H97NS3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-48(51)53-46(4)45-50-49(52)47(42-39-36-33-30-27-24-21-18-15-12-9-6-2)43-40-37-34-31-28-25-22-19-16-13-10-7-3/h46-47H,5-45H2,1-4H3,(H,50,52)
InChIKeyVEHGJEINZGWMLZ-UHFFFAOYSA-N
MW796.52 g/mol
LogP18.63
Rot. Bonds44

About 1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate

1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate (PubChem CID 87966567) has the molecular formula C49H97NS3 and a molecular weight of 796.52 g/mol. Its IUPAC name is 1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate.

Molecular Properties

Compound Name1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate
PubChem CID87966567
Molecular FormulaC49H97NS3
Molecular Weight796.52 g/mol
Exact Mass795.68
IUPAC Name1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate
SMILESCCCCCCCCCCCCCCCC(=S)SC(C)CNC(=S)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C49H97NS3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-48(51)53-46(4)45-50-49(52)47(42-39-36-33-30-27-24-21-18-15-12-9-6-2)43-40-37-34-31-28-25-22-19-16-13-10-7-3/h46-47H,5-45H2,1-4H3,(H,50,52)
InChIKeyVEHGJEINZGWMLZ-UHFFFAOYSA-N
XLogP18.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.52
LogP ≤ 518.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate 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 1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate?
The IUPAC name of 1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate (CID 87966567) is 1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate.
What is the SMILES notation for 1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate?
The canonical SMILES for 1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate is CCCCCCCCCCCCCCCC(=S)SC(C)CNC(=S)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of 1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate?
The InChIKey is VEHGJEINZGWMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NS3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-48(51)53-46(4)45-50-49(52)47(42-39-36-33-30-27-24-21-18-15-12-9-6-2)43-40-37-34-31-28-25-22-19-16-13-10-7-3/h46-47H,5-45H2,1-4H3,(H,50,52).
What are the key properties of 1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate?
1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate has a molecular weight of 796.52 g/mol, XLogP of 18.63, 44 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tetradecylhexadecanethioylamino)propan-2-yl hexadecanedithioate is sourced from PubChem (CID 87966567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).