2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone

C15H15N3OS — CID 118715879

IUPAC2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
SMILESCc1ccc(CC(=O)[C@@H]2Cc3cncn3C(=S)N2)cc1
InChIInChI=1S/C15H15N3OS/c1-10-2-4-11(5-3-10)6-14(19)13-7-12-8-16-9-18(12)15(20)17-13/h2-5,8-9,13H,6-7H2,1H3,(H,17,20)/t13-/m0/s1
InChIKeyZKHUTCULADCJEI-ZDUSSCGKSA-N
MW285.37 g/mol
LogP1.65
Rot. Bonds3

About 2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone

2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone (PubChem CID 118715879) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
PubChem CID118715879
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
SMILESCc1ccc(CC(=O)[C@@H]2Cc3cncn3C(=S)N2)cc1
InChIInChI=1S/C15H15N3OS/c1-10-2-4-11(5-3-10)6-14(19)13-7-12-8-16-9-18(12)15(20)17-13/h2-5,8-9,13H,6-7H2,1H3,(H,17,20)/t13-/m0/s1
InChIKeyZKHUTCULADCJEI-ZDUSSCGKSA-N
XLogP1.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.65
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 2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone (CID 118715879) is 2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone is Cc1ccc(CC(=O)[C@@H]2Cc3cncn3C(=S)N2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The InChIKey is ZKHUTCULADCJEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10-2-4-11(5-3-10)6-14(19)13-7-12-8-16-9-18(12)15(20)17-13/h2-5,8-9,13H,6-7H2,1H3,(H,17,20)/t13-/m0/s1.
What are the key properties of 2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone has a molecular weight of 285.37 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 118715879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).