1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one

C21H40N4OS — CID 155369935

IUPAC1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one
SMILESCC(CCC(C)(C)N1CCN(C(C)(C)C)C1=S)N1CCN(C(C)(C)C)C1=O
InChIInChI=1S/C21H40N4OS/c1-16(22-12-13-23(17(22)26)19(2,3)4)10-11-21(8,9)25-15-14-24(18(25)27)20(5,6)7/h16H,10-15H2,1-9H3
InChIKeyUCDHFOVBSFUJDE-UHFFFAOYSA-N
MW396.65 g/mol
LogP4.17
Rot. Bonds5

About 1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one

1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one (PubChem CID 155369935) has the molecular formula C21H40N4OS and a molecular weight of 396.65 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one
PubChem CID155369935
Molecular FormulaC21H40N4OS
Molecular Weight396.65 g/mol
Exact Mass396.29
IUPAC Name1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one
SMILESCC(CCC(C)(C)N1CCN(C(C)(C)C)C1=S)N1CCN(C(C)(C)C)C1=O
InChIInChI=1S/C21H40N4OS/c1-16(22-12-13-23(17(22)26)19(2,3)4)10-11-21(8,9)25-15-14-24(18(25)27)20(5,6)7/h16H,10-15H2,1-9H3
InChIKeyUCDHFOVBSFUJDE-UHFFFAOYSA-N
XLogP4.17
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.65
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one?
The IUPAC name of 1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one (CID 155369935) is 1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one?
The canonical SMILES for 1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one is CC(CCC(C)(C)N1CCN(C(C)(C)C)C1=S)N1CCN(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one?
The InChIKey is UCDHFOVBSFUJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4OS/c1-16(22-12-13-23(17(22)26)19(2,3)4)10-11-21(8,9)25-15-14-24(18(25)27)20(5,6)7/h16H,10-15H2,1-9H3.
What are the key properties of 1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one?
1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one has a molecular weight of 396.65 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-(3-tert-butyl-2-sulfanylideneimidazolidin-1-yl)-5-methylhexan-2-yl]imidazolidin-2-one is sourced from PubChem (CID 155369935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).