22-isocyanatodocosylcarbamodithioic acid

C24H46N2OS2 — CID 87691393

IUPAC22-isocyanatodocosylcarbamodithioic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C24H46N2OS2/c27-23-25-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-26-24(28)29/h1-22H2,(H2,26,28,29)
InChIKeyUCNKNBHMMVSGEQ-UHFFFAOYSA-N
MW442.78 g/mol
LogP7.93
Rot. Bonds23

About 22-isocyanatodocosylcarbamodithioic acid

22-isocyanatodocosylcarbamodithioic acid (PubChem CID 87691393) has the molecular formula C24H46N2OS2 and a molecular weight of 442.78 g/mol. Its IUPAC name is 22-isocyanatodocosylcarbamodithioic acid.

Molecular Properties

Compound Name22-isocyanatodocosylcarbamodithioic acid
PubChem CID87691393
Molecular FormulaC24H46N2OS2
Molecular Weight442.78 g/mol
Exact Mass442.31
IUPAC Name22-isocyanatodocosylcarbamodithioic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C24H46N2OS2/c27-23-25-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-26-24(28)29/h1-22H2,(H2,26,28,29)
InChIKeyUCNKNBHMMVSGEQ-UHFFFAOYSA-N
XLogP7.93
TPSA41.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 57.93
H-Bond Donors ≤ 52
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': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

12-isocyanatododecylcarbamodithioic acid
CID 87691170
17-isocyanatoheptadecylcarbamodithioic acid
CID 87691151
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
CID 59554658
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134

Frequently Asked Questions

What is the IUPAC name of 22-isocyanatodocosylcarbamodithioic acid?
The IUPAC name of 22-isocyanatodocosylcarbamodithioic acid (CID 87691393) is 22-isocyanatodocosylcarbamodithioic acid.
What is the SMILES notation for 22-isocyanatodocosylcarbamodithioic acid?
The canonical SMILES for 22-isocyanatodocosylcarbamodithioic acid is O=C=NCCCCCCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 22-isocyanatodocosylcarbamodithioic acid?
The InChIKey is UCNKNBHMMVSGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2OS2/c27-23-25-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-26-24(28)29/h1-22H2,(H2,26,28,29).
What are the key properties of 22-isocyanatodocosylcarbamodithioic acid?
22-isocyanatodocosylcarbamodithioic acid has a molecular weight of 442.78 g/mol, XLogP of 7.93, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-isocyanatodocosylcarbamodithioic acid is sourced from PubChem (CID 87691393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).