1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C18H13ClF2N2OS — CID 8651628

IUPAC1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1c(F)cccc1F
InChIInChI=1S/C18H13ClF2N2OS/c1-9(24)14-16(10-5-7-11(19)8-6-10)22-18(25)23-17(14)15-12(20)3-2-4-13(15)21/h2-8,17H,1H3,(H2,22,23,25)/t17-/m1/s1
InChIKeyPASZVUDXKOOYBX-QGZVFWFLSA-N
MW378.83 g/mol
LogP4.14
Rot. Bonds3

About 1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 8651628) has the molecular formula C18H13ClF2N2OS and a molecular weight of 378.83 g/mol. Its IUPAC name is 1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID8651628
Molecular FormulaC18H13ClF2N2OS
Molecular Weight378.83 g/mol
Exact Mass378.04
IUPAC Name1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1c(F)cccc1F
InChIInChI=1S/C18H13ClF2N2OS/c1-9(24)14-16(10-5-7-11(19)8-6-10)22-18(25)23-17(14)15-12(20)3-2-4-13(15)21/h2-8,17H,1H3,(H2,22,23,25)/t17-/m1/s1
InChIKeyPASZVUDXKOOYBX-QGZVFWFLSA-N
XLogP4.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 8651628) is 1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1c(F)cccc1F.
What is the InChIKey of 1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is PASZVUDXKOOYBX-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13ClF2N2OS/c1-9(24)14-16(10-5-7-11(19)8-6-10)22-18(25)23-17(14)15-12(20)3-2-4-13(15)21/h2-8,17H,1H3,(H2,22,23,25)/t17-/m1/s1.
What are the key properties of 1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 378.83 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 8651628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).