12-isocyanatododecylcarbamodithioic acid

C14H26N2OS2 — CID 87691170

IUPAC12-isocyanatododecylcarbamodithioic acid
SMILESO=C=NCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C14H26N2OS2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14(18)19/h1-12H2,(H2,16,18,19)
InChIKeyCCAAGGADMYIJFI-UHFFFAOYSA-N
MW302.51 g/mol
LogP4.03
Rot. Bonds13

About 12-isocyanatododecylcarbamodithioic acid

12-isocyanatododecylcarbamodithioic acid (PubChem CID 87691170) has the molecular formula C14H26N2OS2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 12-isocyanatododecylcarbamodithioic acid.

Molecular Properties

Compound Name12-isocyanatododecylcarbamodithioic acid
PubChem CID87691170
Molecular FormulaC14H26N2OS2
Molecular Weight302.51 g/mol
Exact Mass302.15
IUPAC Name12-isocyanatododecylcarbamodithioic acid
SMILESO=C=NCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C14H26N2OS2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14(18)19/h1-12H2,(H2,16,18,19)
InChIKeyCCAAGGADMYIJFI-UHFFFAOYSA-N
XLogP4.03
TPSA41.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 54.03
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

17-isocyanatoheptadecylcarbamodithioic acid
CID 87691151
22-isocyanatodocosylcarbamodithioic acid
CID 87691393
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,15-diisocyanatopentadecane
CID 14454785
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 12-isocyanatododecylcarbamodithioic acid?
The IUPAC name of 12-isocyanatododecylcarbamodithioic acid (CID 87691170) is 12-isocyanatododecylcarbamodithioic acid.
What is the SMILES notation for 12-isocyanatododecylcarbamodithioic acid?
The canonical SMILES for 12-isocyanatododecylcarbamodithioic acid is O=C=NCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 12-isocyanatododecylcarbamodithioic acid?
The InChIKey is CCAAGGADMYIJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14(18)19/h1-12H2,(H2,16,18,19).
What are the key properties of 12-isocyanatododecylcarbamodithioic acid?
12-isocyanatododecylcarbamodithioic acid has a molecular weight of 302.51 g/mol, XLogP of 4.03, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-isocyanatododecylcarbamodithioic acid is sourced from PubChem (CID 87691170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).