S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate

C26H36N4O3S2 — CID 22562823

IUPACS-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate
SMILESCSC(=O)N1CCN(CCCCCCN2C(=S)N(c3ccc4c(c3)CCC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C26H36N4O3S2/c1-26(2)23(32)30(20-9-10-21-19(18-20)8-11-22(21)31)24(34)29(26)13-7-5-4-6-12-27-14-16-28(17-15-27)25(33)35-3/h9-10,18H,4-8,11-17H2,1-3H3
InChIKeyLYGIYGDCGPKHPI-UHFFFAOYSA-N
MW516.73 g/mol
LogP4.19
Rot. Bonds8

About S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate

S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate (PubChem CID 22562823) has the molecular formula C26H36N4O3S2 and a molecular weight of 516.73 g/mol. Its IUPAC name is S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate.

Molecular Properties

Compound NameS-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate
PubChem CID22562823
Molecular FormulaC26H36N4O3S2
Molecular Weight516.73 g/mol
Exact Mass516.22
IUPAC NameS-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate
SMILESCSC(=O)N1CCN(CCCCCCN2C(=S)N(c3ccc4c(c3)CCC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C26H36N4O3S2/c1-26(2)23(32)30(20-9-10-21-19(18-20)8-11-22(21)31)24(34)29(26)13-7-5-4-6-12-27-14-16-28(17-15-27)25(33)35-3/h9-10,18H,4-8,11-17H2,1-3H3
InChIKeyLYGIYGDCGPKHPI-UHFFFAOYSA-N
XLogP4.19
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate?
The IUPAC name of S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate (CID 22562823) is S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate.
What is the SMILES notation for S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate?
The canonical SMILES for S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate is CSC(=O)N1CCN(CCCCCCN2C(=S)N(c3ccc4c(c3)CCC4=O)C(=O)C2(C)C)CC1.
What is the InChIKey of S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate?
The InChIKey is LYGIYGDCGPKHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S2/c1-26(2)23(32)30(20-9-10-21-19(18-20)8-11-22(21)31)24(34)29(26)13-7-5-4-6-12-27-14-16-28(17-15-27)25(33)35-3/h9-10,18H,4-8,11-17H2,1-3H3.
What are the key properties of S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate?
S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate has a molecular weight of 516.73 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-2,3-dihydroinden-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]piperazine-1-carbothioate is sourced from PubChem (CID 22562823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).