1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide

C45H92N6O5S3 — CID 161211223

IUPAC1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)(C)C1CCCN(C(C)(C)C)S1(=O)=O.CC(C)(C)C1CCN(C(C)(C)C)S1(=O)=O.CC(C)(C)N1CCN(C(C)(C)C)C1=O.CC(C)(C)N1CCN(C(C)(C)C)C1=S
InChIInChI=1S/C12H25NO2S.C11H22N2O.C11H22N2S.C11H23NO2S/c1-11(2,3)10-8-7-9-13(12(4,5)6)16(10,14)15;2*1-10(2,3)12-7-8-13(9(12)14)11(4,5)6;1-10(2,3)9-7-8-12(11(4,5)6)15(9,13)14/h10H,7-9H2,1-6H3;2*7-8H2,1-6H3;9H,7-8H2,1-6H3
InChIKeyUWGIOCMGKLSEPO-UHFFFAOYSA-N
MW893.47 g/mol
LogP9.67
Rot. Bonds

About 1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide

1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide (PubChem CID 161211223) has the molecular formula C45H92N6O5S3 and a molecular weight of 893.47 g/mol. Its IUPAC name is 1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide
PubChem CID161211223
Molecular FormulaC45H92N6O5S3
Molecular Weight893.47 g/mol
Exact Mass892.63
IUPAC Name1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)(C)C1CCCN(C(C)(C)C)S1(=O)=O.CC(C)(C)C1CCN(C(C)(C)C)S1(=O)=O.CC(C)(C)N1CCN(C(C)(C)C)C1=O.CC(C)(C)N1CCN(C(C)(C)C)C1=S
InChIInChI=1S/C12H25NO2S.C11H22N2O.C11H22N2S.C11H23NO2S/c1-11(2,3)10-8-7-9-13(12(4,5)6)16(10,14)15;2*1-10(2,3)12-7-8-13(9(12)14)11(4,5)6;1-10(2,3)9-7-8-12(11(4,5)6)15(9,13)14/h10H,7-9H2,1-6H3;2*7-8H2,1-6H3;9H,7-8H2,1-6H3
InChIKeyUWGIOCMGKLSEPO-UHFFFAOYSA-N
XLogP9.67
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.47
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide (CID 161211223) is 1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide is CC(C)(C)C1CCCN(C(C)(C)C)S1(=O)=O.CC(C)(C)C1CCN(C(C)(C)C)S1(=O)=O.CC(C)(C)N1CCN(C(C)(C)C)C1=O.CC(C)(C)N1CCN(C(C)(C)C)C1=S.
What is the InChIKey of 1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide?
The InChIKey is UWGIOCMGKLSEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S.C11H22N2O.C11H22N2S.C11H23NO2S/c1-11(2,3)10-8-7-9-13(12(4,5)6)16(10,14)15;2*1-10(2,3)12-7-8-13(9(12)14)11(4,5)6;1-10(2,3)9-7-8-12(11(4,5)6)15(9,13)14/h10H,7-9H2,1-6H3;2*7-8H2,1-6H3;9H,7-8H2,1-6H3.
What are the key properties of 1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide?
1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide has a molecular weight of 893.47 g/mol, XLogP of 9.67, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylimidazolidine-2-thione;1,3-ditert-butylimidazolidin-2-one;2,6-ditert-butylthiazinane 1,1-dioxide;2,5-ditert-butyl-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 161211223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).