36-(dithiocarboxyamino)hexatriacontanedithioic acid

C37H73NS4 — CID 87684858

IUPAC36-(dithiocarboxyamino)hexatriacontanedithioic acid
SMILESS=C(S)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C37H73NS4/c39-36(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(41)42/h1-35H2,(H,39,40)(H2,38,41,42)
InChIKeyPQPRNTUCRHATQR-UHFFFAOYSA-N
MW660.27 g/mol
LogP14.31
Rot. Bonds36

About 36-(dithiocarboxyamino)hexatriacontanedithioic acid

36-(dithiocarboxyamino)hexatriacontanedithioic acid (PubChem CID 87684858) has the molecular formula C37H73NS4 and a molecular weight of 660.27 g/mol. Its IUPAC name is 36-(dithiocarboxyamino)hexatriacontanedithioic acid.

Molecular Properties

Compound Name36-(dithiocarboxyamino)hexatriacontanedithioic acid
PubChem CID87684858
Molecular FormulaC37H73NS4
Molecular Weight660.27 g/mol
Exact Mass659.46
IUPAC Name36-(dithiocarboxyamino)hexatriacontanedithioic acid
SMILESS=C(S)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C37H73NS4/c39-36(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(41)42/h1-35H2,(H,39,40)(H2,38,41,42)
InChIKeyPQPRNTUCRHATQR-UHFFFAOYSA-N
XLogP14.31
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.27
LogP ≤ 514.31
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

8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
11-(dithiocarboxyamino)undecanoic acid
CID 87683137
20-(dithiocarboxyamino)icosanoic acid
CID 87684037
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134
[12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid
CID 87683955
[37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid
CID 87683878
23-iodotricosylcarbamodithioic acid
CID 87691353
22-aminodocosylcarbamodithioic acid
CID 87691165

Frequently Asked Questions

What is the IUPAC name of 36-(dithiocarboxyamino)hexatriacontanedithioic acid?
The IUPAC name of 36-(dithiocarboxyamino)hexatriacontanedithioic acid (CID 87684858) is 36-(dithiocarboxyamino)hexatriacontanedithioic acid.
What is the SMILES notation for 36-(dithiocarboxyamino)hexatriacontanedithioic acid?
The canonical SMILES for 36-(dithiocarboxyamino)hexatriacontanedithioic acid is S=C(S)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 36-(dithiocarboxyamino)hexatriacontanedithioic acid?
The InChIKey is PQPRNTUCRHATQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NS4/c39-36(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(41)42/h1-35H2,(H,39,40)(H2,38,41,42).
What are the key properties of 36-(dithiocarboxyamino)hexatriacontanedithioic acid?
36-(dithiocarboxyamino)hexatriacontanedithioic acid has a molecular weight of 660.27 g/mol, XLogP of 14.31, 36 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 36-(dithiocarboxyamino)hexatriacontanedithioic acid is sourced from PubChem (CID 87684858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).