20-(dithiocarboxyamino)icosanoic acid

C21H41NO2S2 — CID 87684037

IUPAC20-(dithiocarboxyamino)icosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C21H41NO2S2/c23-20(24)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22-21(25)26/h1-19H2,(H,23,24)(H2,22,25,26)
InChIKeyHPHJSDOOWWOFIU-UHFFFAOYSA-N
MW403.70 g/mol
LogP6.90
Rot. Bonds20

About 20-(dithiocarboxyamino)icosanoic acid

20-(dithiocarboxyamino)icosanoic acid (PubChem CID 87684037) has the molecular formula C21H41NO2S2 and a molecular weight of 403.70 g/mol. Its IUPAC name is 20-(dithiocarboxyamino)icosanoic acid.

Molecular Properties

Compound Name20-(dithiocarboxyamino)icosanoic acid
PubChem CID87684037
Molecular FormulaC21H41NO2S2
Molecular Weight403.70 g/mol
Exact Mass403.26
IUPAC Name20-(dithiocarboxyamino)icosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C21H41NO2S2/c23-20(24)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22-21(25)26/h1-19H2,(H,23,24)(H2,22,25,26)
InChIKeyHPHJSDOOWWOFIU-UHFFFAOYSA-N
XLogP6.90
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 56.90
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

11-(dithiocarboxyamino)undecanoic acid
CID 87683137
6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid
CID 3033251
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
[12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid
CID 87683955
[37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid
CID 87683878
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
39-sulfanyl-39-sulfanylidenenonatriacontanoic acid
CID 87684365
23-sulfanyl-23-sulfanylidenetricosanoic acid
CID 87680701
36-sulfanyl-36-sulfanylidenehexatriacontanoic acid
CID 87682590
8-sulfanyl-8-sulfanylideneoctanoic acid
CID 87685307

Frequently Asked Questions

What is the IUPAC name of 20-(dithiocarboxyamino)icosanoic acid?
The IUPAC name of 20-(dithiocarboxyamino)icosanoic acid (CID 87684037) is 20-(dithiocarboxyamino)icosanoic acid.
What is the SMILES notation for 20-(dithiocarboxyamino)icosanoic acid?
The canonical SMILES for 20-(dithiocarboxyamino)icosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 20-(dithiocarboxyamino)icosanoic acid?
The InChIKey is HPHJSDOOWWOFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO2S2/c23-20(24)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22-21(25)26/h1-19H2,(H,23,24)(H2,22,25,26).
What are the key properties of 20-(dithiocarboxyamino)icosanoic acid?
20-(dithiocarboxyamino)icosanoic acid has a molecular weight of 403.70 g/mol, XLogP of 6.90, 20 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(dithiocarboxyamino)icosanoic acid is sourced from PubChem (CID 87684037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).