22-aminodocosylcarbamodithioic acid

C23H48N2S2 — CID 87691165

IUPAC22-aminodocosylcarbamodithioic acid
SMILESNCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C23H48N2S2/c24-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-25-23(26)27/h1-22,24H2,(H2,25,26,27)
InChIKeyLQCYSONLGFUMGZ-UHFFFAOYSA-N
MW416.79 g/mol
LogP7.55
Rot. Bonds22

About 22-aminodocosylcarbamodithioic acid

22-aminodocosylcarbamodithioic acid (PubChem CID 87691165) has the molecular formula C23H48N2S2 and a molecular weight of 416.79 g/mol. Its IUPAC name is 22-aminodocosylcarbamodithioic acid.

Molecular Properties

Compound Name22-aminodocosylcarbamodithioic acid
PubChem CID87691165
Molecular FormulaC23H48N2S2
Molecular Weight416.79 g/mol
Exact Mass416.33
IUPAC Name22-aminodocosylcarbamodithioic acid
SMILESNCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C23H48N2S2/c24-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-25-23(26)27/h1-22,24H2,(H2,25,26,27)
InChIKeyLQCYSONLGFUMGZ-UHFFFAOYSA-N
XLogP7.55
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.79
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

23-aminotricosylcarbamodithioic acid
CID 87691154
decan-1-amine;decylcarbamodithioic acid
CID 71332408
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134
19-bromononadecylcarbamodithioic acid
CID 87691084
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
27-iodoheptacosylcarbamodithioic acid
CID 87691248
28-iodooctacosylcarbamodithioic acid
CID 87691231

Frequently Asked Questions

What is the IUPAC name of 22-aminodocosylcarbamodithioic acid?
The IUPAC name of 22-aminodocosylcarbamodithioic acid (CID 87691165) is 22-aminodocosylcarbamodithioic acid.
What is the SMILES notation for 22-aminodocosylcarbamodithioic acid?
The canonical SMILES for 22-aminodocosylcarbamodithioic acid is NCCCCCCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 22-aminodocosylcarbamodithioic acid?
The InChIKey is LQCYSONLGFUMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2S2/c24-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-25-23(26)27/h1-22,24H2,(H2,25,26,27).
What are the key properties of 22-aminodocosylcarbamodithioic acid?
22-aminodocosylcarbamodithioic acid has a molecular weight of 416.79 g/mol, XLogP of 7.55, 22 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-aminodocosylcarbamodithioic acid is sourced from PubChem (CID 87691165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).