2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid

C18H28N2S4 — CID 5168019

IUPAC2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid
SMILESS=C(S)C1=C(NCCCCCCNC2=C(C(=S)S)CCC2)CCC1
InChIInChI=1S/C18H28N2S4/c21-17(22)13-7-5-9-15(13)19-11-3-1-2-4-12-20-16-10-6-8-14(16)18(23)24/h19-20H,1-12H2,(H,21,22)(H,23,24)
InChIKeyFMWYJDHUXNPHOR-UHFFFAOYSA-N
MW400.70 g/mol
LogP5.12
Rot. Bonds11

About 2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid

2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid (PubChem CID 5168019) has the molecular formula C18H28N2S4 and a molecular weight of 400.70 g/mol. Its IUPAC name is 2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid.

Molecular Properties

Compound Name2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid
PubChem CID5168019
Molecular FormulaC18H28N2S4
Molecular Weight400.70 g/mol
Exact Mass400.11
IUPAC Name2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid
SMILESS=C(S)C1=C(NCCCCCCNC2=C(C(=S)S)CCC2)CCC1
InChIInChI=1S/C18H28N2S4/c21-17(22)13-7-5-9-15(13)19-11-3-1-2-4-12-20-16-10-6-8-14(16)18(23)24/h19-20H,1-12H2,(H,21,22)(H,23,24)
InChIKeyFMWYJDHUXNPHOR-UHFFFAOYSA-N
XLogP5.12
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.70
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid?
The IUPAC name of 2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid (CID 5168019) is 2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid.
What is the SMILES notation for 2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid?
The canonical SMILES for 2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid is S=C(S)C1=C(NCCCCCCNC2=C(C(=S)S)CCC2)CCC1.
What is the InChIKey of 2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid?
The InChIKey is FMWYJDHUXNPHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S4/c21-17(22)13-7-5-9-15(13)19-11-3-1-2-4-12-20-16-10-6-8-14(16)18(23)24/h19-20H,1-12H2,(H,21,22)(H,23,24).
What are the key properties of 2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid?
2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid has a molecular weight of 400.70 g/mol, XLogP of 5.12, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid is sourced from PubChem (CID 5168019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).