1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C18H14ClFN2OS — CID 8651923

IUPAC1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C18H14ClFN2OS/c1-10(23)14-16(11-6-3-2-4-7-11)21-18(24)22-17(14)15-12(19)8-5-9-13(15)20/h2-9,17H,1H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyGECKJGHJMIOMMS-QGZVFWFLSA-N
MW360.84 g/mol
LogP4.00
Rot. Bonds3

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

1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 8651923) has the molecular formula C18H14ClFN2OS and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID8651923
Molecular FormulaC18H14ClFN2OS
Molecular Weight360.84 g/mol
Exact Mass360.05
IUPAC Name1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C18H14ClFN2OS/c1-10(23)14-16(11-6-3-2-4-7-11)21-18(24)22-17(14)15-12(19)8-5-9-13(15)20/h2-9,17H,1H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyGECKJGHJMIOMMS-QGZVFWFLSA-N
XLogP4.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-4-(2,6-difluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651950
1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651628
1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302717
1-[(4S)-6-phenyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651952
1-[(4R)-4-[2-(difluoromethoxy)phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651931
methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9071509
4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid
CID 19982042
ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651543
4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 3834083
1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904
2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973587
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 8651923) is 1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of 1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is GECKJGHJMIOMMS-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14ClFN2OS/c1-10(23)14-16(11-6-3-2-4-7-11)21-18(24)22-17(14)15-12(19)8-5-9-13(15)20/h2-9,17H,1H3,(H2,21,22,24)/t17-/m1/s1.
What are the key properties of 1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 360.84 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 8651923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).