2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione

C27H44N4O4S2 — CID 88581282

IUPAC2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione
SMILESCCN1CC(=O)N(C(C)(C)CC(C)C(=O)CCCC(=O)C(C)CC(C)(C)N2C(=O)CN(CC)C2=S)C1=S
InChIInChI=1S/C27H44N4O4S2/c1-9-28-16-22(34)30(24(28)36)26(5,6)14-18(3)20(32)12-11-13-21(33)19(4)15-27(7,8)31-23(35)17-29(10-2)25(31)37/h18-19H,9-17H2,1-8H3
InChIKeyUOFKAGNCRZOXNW-UHFFFAOYSA-N
MW552.81 g/mol
LogP3.80
Rot. Bonds14

About 2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione

2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione (PubChem CID 88581282) has the molecular formula C27H44N4O4S2 and a molecular weight of 552.81 g/mol. Its IUPAC name is 2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione.

Molecular Properties

Compound Name2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione
PubChem CID88581282
Molecular FormulaC27H44N4O4S2
Molecular Weight552.81 g/mol
Exact Mass552.28
IUPAC Name2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione
SMILESCCN1CC(=O)N(C(C)(C)CC(C)C(=O)CCCC(=O)C(C)CC(C)(C)N2C(=O)CN(CC)C2=S)C1=S
InChIInChI=1S/C27H44N4O4S2/c1-9-28-16-22(34)30(24(28)36)26(5,6)14-18(3)20(32)12-11-13-21(33)19(4)15-27(7,8)31-23(35)17-29(10-2)25(31)37/h18-19H,9-17H2,1-8H3
InChIKeyUOFKAGNCRZOXNW-UHFFFAOYSA-N
XLogP3.80
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.81
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione?
The IUPAC name of 2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione (CID 88581282) is 2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione.
What is the SMILES notation for 2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione?
The canonical SMILES for 2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione is CCN1CC(=O)N(C(C)(C)CC(C)C(=O)CCCC(=O)C(C)CC(C)(C)N2C(=O)CN(CC)C2=S)C1=S.
What is the InChIKey of 2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione?
The InChIKey is UOFKAGNCRZOXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O4S2/c1-9-28-16-22(34)30(24(28)36)26(5,6)14-18(3)20(32)12-11-13-21(33)19(4)15-27(7,8)31-23(35)17-29(10-2)25(31)37/h18-19H,9-17H2,1-8H3.
What are the key properties of 2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione?
2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione has a molecular weight of 552.81 g/mol, XLogP of 3.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione is sourced from PubChem (CID 88581282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).