N'-octadec-9-enylethanedithioamide

C20H38N2S2 — CID 5135434

IUPACN'-octadec-9-enylethanedithioamide
SMILESCCCCCCCCC=CCCCCCCCCNC(=S)C(N)=S
InChIInChI=1S/C20H38N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(24)19(21)23/h9-10H,2-8,11-18H2,1H3,(H2,21,23)(H,22,24)
InChIKeyNDGZXZQHFDXHKD-UHFFFAOYSA-N
MW370.67 g/mol
LogP6.23
Rot. Bonds16

About N'-octadec-9-enylethanedithioamide

N'-octadec-9-enylethanedithioamide (PubChem CID 5135434) has the molecular formula C20H38N2S2 and a molecular weight of 370.67 g/mol. Its IUPAC name is N'-octadec-9-enylethanedithioamide.

Molecular Properties

Compound NameN'-octadec-9-enylethanedithioamide
PubChem CID5135434
Molecular FormulaC20H38N2S2
Molecular Weight370.67 g/mol
Exact Mass370.25
IUPAC NameN'-octadec-9-enylethanedithioamide
SMILESCCCCCCCCC=CCCCCCCCCNC(=S)C(N)=S
InChIInChI=1S/C20H38N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(24)19(21)23/h9-10H,2-8,11-18H2,1H3,(H2,21,23)(H,22,24)
InChIKeyNDGZXZQHFDXHKD-UHFFFAOYSA-N
XLogP6.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.67
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
N-hexylhexadecanamide;(Z)-tetradec-9-enamide
CID 156747366
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
(Z)-N-hexyltetradec-9-enamide;tetradecanamide
CID 156747401
1-octadec-9-enyl-3-propylurea
CID 85374995
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(E)-N-pentadecyloctadec-9-enamide
CID 166963229

Frequently Asked Questions

What is the IUPAC name of N'-octadec-9-enylethanedithioamide?
The IUPAC name of N'-octadec-9-enylethanedithioamide (CID 5135434) is N'-octadec-9-enylethanedithioamide.
What is the SMILES notation for N'-octadec-9-enylethanedithioamide?
The canonical SMILES for N'-octadec-9-enylethanedithioamide is CCCCCCCCC=CCCCCCCCCNC(=S)C(N)=S.
What is the InChIKey of N'-octadec-9-enylethanedithioamide?
The InChIKey is NDGZXZQHFDXHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(24)19(21)23/h9-10H,2-8,11-18H2,1H3,(H2,21,23)(H,22,24).
What are the key properties of N'-octadec-9-enylethanedithioamide?
N'-octadec-9-enylethanedithioamide has a molecular weight of 370.67 g/mol, XLogP of 6.23, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-octadec-9-enylethanedithioamide is sourced from PubChem (CID 5135434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).