[4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid

C14H21N3O2S3 — CID 10044029

IUPAC[4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid
SMILESO=S(=O)(NC(=S)S)c1cnccc1NC1CCCCCCC1
InChIInChI=1S/C14H21N3O2S3/c18-22(19,17-14(20)21)13-10-15-9-8-12(13)16-11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,15,16)(H2,17,20,21)
InChIKeyZZUOXCMACLILCO-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.10
Rot. Bonds4

About [4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid

[4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid (PubChem CID 10044029) has the molecular formula C14H21N3O2S3 and a molecular weight of 359.54 g/mol. Its IUPAC name is [4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid.

Molecular Properties

Compound Name[4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid
PubChem CID10044029
Molecular FormulaC14H21N3O2S3
Molecular Weight359.54 g/mol
Exact Mass359.08
IUPAC Name[4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid
SMILESO=S(=O)(NC(=S)S)c1cnccc1NC1CCCCCCC1
InChIInChI=1S/C14H21N3O2S3/c18-22(19,17-14(20)21)13-10-15-9-8-12(13)16-11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,15,16)(H2,17,20,21)
InChIKeyZZUOXCMACLILCO-UHFFFAOYSA-N
XLogP3.10
TPSA71.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid?
The IUPAC name of [4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid (CID 10044029) is [4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid.
What is the SMILES notation for [4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid?
The canonical SMILES for [4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid is O=S(=O)(NC(=S)S)c1cnccc1NC1CCCCCCC1.
What is the InChIKey of [4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid?
The InChIKey is ZZUOXCMACLILCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S3/c18-22(19,17-14(20)21)13-10-15-9-8-12(13)16-11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,15,16)(H2,17,20,21).
What are the key properties of [4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid?
[4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid has a molecular weight of 359.54 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclooctylamino)-3-pyridinyl]sulfonylcarbamodithioic acid is sourced from PubChem (CID 10044029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).