1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

C15H20N3O3S+ — CID 9321647

IUPAC1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(C[NH+]2CCc3sccc3[C@@H]2C)C1=O
InChIInChI=1S/C15H19N3O3S/c1-9(2)18-14(20)13(19)17(15(18)21)8-16-6-4-12-11(10(16)3)5-7-22-12/h5,7,9-10H,4,6,8H2,1-3H3/p+1/t10-/m0/s1
InChIKeyCVRAXEHWTQJTRD-JTQLQIEISA-O
MW322.41 g/mol
LogP0.41
Rot. Bonds3

About 1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (PubChem CID 9321647) has the molecular formula C15H20N3O3S+ and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
PubChem CID9321647
Molecular FormulaC15H20N3O3S+
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Name1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(C[NH+]2CCc3sccc3[C@@H]2C)C1=O
InChIInChI=1S/C15H19N3O3S/c1-9(2)18-14(20)13(19)17(15(18)21)8-16-6-4-12-11(10(16)3)5-7-22-12/h5,7,9-10H,4,6,8H2,1-3H3/p+1/t10-/m0/s1
InChIKeyCVRAXEHWTQJTRD-JTQLQIEISA-O
XLogP0.41
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (CID 9321647) is 1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is CC(C)N1C(=O)C(=O)N(C[NH+]2CCc3sccc3[C@@H]2C)C1=O.
What is the InChIKey of 1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The InChIKey is CVRAXEHWTQJTRD-JTQLQIEISA-O. The full InChI is InChI=1S/C15H19N3O3S/c1-9(2)18-14(20)13(19)17(15(18)21)8-16-6-4-12-11(10(16)3)5-7-22-12/h5,7,9-10H,4,6,8H2,1-3H3/p+1/t10-/m0/s1.
What are the key properties of 1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione has a molecular weight of 322.41 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is sourced from PubChem (CID 9321647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).