17-isocyanatoheptadecylcarbamodithioic acid

C19H36N2OS2 — CID 87691151

IUPAC17-isocyanatoheptadecylcarbamodithioic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C19H36N2OS2/c22-18-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21-19(23)24/h1-17H2,(H2,21,23,24)
InChIKeyYNZKVNRKDHAJMN-UHFFFAOYSA-N
MW372.64 g/mol
LogP5.98
Rot. Bonds18

About 17-isocyanatoheptadecylcarbamodithioic acid

17-isocyanatoheptadecylcarbamodithioic acid (PubChem CID 87691151) has the molecular formula C19H36N2OS2 and a molecular weight of 372.64 g/mol. Its IUPAC name is 17-isocyanatoheptadecylcarbamodithioic acid.

Molecular Properties

Compound Name17-isocyanatoheptadecylcarbamodithioic acid
PubChem CID87691151
Molecular FormulaC19H36N2OS2
Molecular Weight372.64 g/mol
Exact Mass372.23
IUPAC Name17-isocyanatoheptadecylcarbamodithioic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C19H36N2OS2/c22-18-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21-19(23)24/h1-17H2,(H2,21,23,24)
InChIKeyYNZKVNRKDHAJMN-UHFFFAOYSA-N
XLogP5.98
TPSA41.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 55.98
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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Frequently Asked Questions

What is the IUPAC name of 17-isocyanatoheptadecylcarbamodithioic acid?
The IUPAC name of 17-isocyanatoheptadecylcarbamodithioic acid (CID 87691151) is 17-isocyanatoheptadecylcarbamodithioic acid.
What is the SMILES notation for 17-isocyanatoheptadecylcarbamodithioic acid?
The canonical SMILES for 17-isocyanatoheptadecylcarbamodithioic acid is O=C=NCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 17-isocyanatoheptadecylcarbamodithioic acid?
The InChIKey is YNZKVNRKDHAJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2OS2/c22-18-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21-19(23)24/h1-17H2,(H2,21,23,24).
What are the key properties of 17-isocyanatoheptadecylcarbamodithioic acid?
17-isocyanatoheptadecylcarbamodithioic acid has a molecular weight of 372.64 g/mol, XLogP of 5.98, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-isocyanatoheptadecylcarbamodithioic acid is sourced from PubChem (CID 87691151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).