(5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

C13H13N5OS — CID 25341989

IUPAC(5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@@H]1NC(=S)N(Cc2ccc(-n3ccnc3)nc2)C1=O
InChIInChI=1S/C13H13N5OS/c1-9-12(19)18(13(20)16-9)7-10-2-3-11(15-6-10)17-5-4-14-8-17/h2-6,8-9H,7H2,1H3,(H,16,20)/t9-/m0/s1
InChIKeyZWSQMBNALOAFPG-VIFPVBQESA-N
MW287.35 g/mol
LogP0.87
Rot. Bonds3

About (5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

(5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 25341989) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is (5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID25341989
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name(5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@@H]1NC(=S)N(Cc2ccc(-n3ccnc3)nc2)C1=O
InChIInChI=1S/C13H13N5OS/c1-9-12(19)18(13(20)16-9)7-10-2-3-11(15-6-10)17-5-4-14-8-17/h2-6,8-9H,7H2,1H3,(H,16,20)/t9-/m0/s1
InChIKeyZWSQMBNALOAFPG-VIFPVBQESA-N
XLogP0.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 25341989) is (5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is C[C@@H]1NC(=S)N(Cc2ccc(-n3ccnc3)nc2)C1=O.
What is the InChIKey of (5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZWSQMBNALOAFPG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13N5OS/c1-9-12(19)18(13(20)16-9)7-10-2-3-11(15-6-10)17-5-4-14-8-17/h2-6,8-9H,7H2,1H3,(H,16,20)/t9-/m0/s1.
What are the key properties of (5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
(5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 287.35 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 25341989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).