(5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

C13H19N3OS2 — CID 95598787

IUPAC(5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@H]1NC(=S)N(CCc2nc(C(C)(C)C)cs2)C1=O
InChIInChI=1S/C13H19N3OS2/c1-8-11(17)16(12(18)14-8)6-5-10-15-9(7-19-10)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,18)/t8-/m1/s1
InChIKeyLWUIZIKEHSUBNR-MRVPVSSYSA-N
MW297.45 g/mol
LogP2.09
Rot. Bonds3

About (5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

(5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 95598787) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is (5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID95598787
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name(5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@H]1NC(=S)N(CCc2nc(C(C)(C)C)cs2)C1=O
InChIInChI=1S/C13H19N3OS2/c1-8-11(17)16(12(18)14-8)6-5-10-15-9(7-19-10)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,18)/t8-/m1/s1
InChIKeyLWUIZIKEHSUBNR-MRVPVSSYSA-N
XLogP2.09
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 95598787) is (5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is C[C@H]1NC(=S)N(CCc2nc(C(C)(C)C)cs2)C1=O.
What is the InChIKey of (5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LWUIZIKEHSUBNR-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-8-11(17)16(12(18)14-8)6-5-10-15-9(7-19-10)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,18)/t8-/m1/s1.
What are the key properties of (5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
(5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 297.45 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 95598787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).