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

C14H11F2N3OS — CID 118715880

IUPAC2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)[C@@H]1Cc2cncn2C(=S)N1
InChIInChI=1S/C14H11F2N3OS/c15-9-2-1-8(11(16)4-9)3-13(20)12-5-10-6-17-7-19(10)14(21)18-12/h1-2,4,6-7,12H,3,5H2,(H,18,21)/t12-/m0/s1
InChIKeyWDWROZRCDCNBCY-LBPRGKRZSA-N
MW307.33 g/mol
LogP1.62
Rot. Bonds3

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

2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone (PubChem CID 118715880) has the molecular formula C14H11F2N3OS and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
PubChem CID118715880
Molecular FormulaC14H11F2N3OS
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)[C@@H]1Cc2cncn2C(=S)N1
InChIInChI=1S/C14H11F2N3OS/c15-9-2-1-8(11(16)4-9)3-13(20)12-5-10-6-17-7-19(10)14(21)18-12/h1-2,4,6-7,12H,3,5H2,(H,18,21)/t12-/m0/s1
InChIKeyWDWROZRCDCNBCY-LBPRGKRZSA-N
XLogP1.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.62
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-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone (CID 118715880) is 2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone is O=C(Cc1ccc(F)cc1F)[C@@H]1Cc2cncn2C(=S)N1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The InChIKey is WDWROZRCDCNBCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c15-9-2-1-8(11(16)4-9)3-13(20)12-5-10-6-17-7-19(10)14(21)18-12/h1-2,4,6-7,12H,3,5H2,(H,18,21)/t12-/m0/s1.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone has a molecular weight of 307.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 118715880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).