(4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione

C12H13FN2S — CID 677134

IUPAC(4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=C(C)[C@H](c2ccccc2F)NC(=S)N1
InChIInChI=1S/C12H13FN2S/c1-7-8(2)14-12(16)15-11(7)9-5-3-4-6-10(9)13/h3-6,11H,1-2H3,(H2,14,15,16)/t11-/m1/s1
InChIKeyWDOSPDRAOFNONP-LLVKDONJSA-N
MW236.31 g/mol
LogP2.64
Rot. Bonds1

About (4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione

(4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 677134) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is (4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name(4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID677134
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name(4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=C(C)[C@H](c2ccccc2F)NC(=S)N1
InChIInChI=1S/C12H13FN2S/c1-7-8(2)14-12(16)15-11(7)9-5-3-4-6-10(9)13/h3-6,11H,1-2H3,(H2,14,15,16)/t11-/m1/s1
InChIKeyWDOSPDRAOFNONP-LLVKDONJSA-N
XLogP2.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 3895375
methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4244990
(4S)-4-(2-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111617
(4R)-N-(2,3-dimethylphenyl)-4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989763
(4R)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781417
(4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781415
(4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 7255933
4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2912658
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25187884
(4R)-N-(2-fluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7164273
(4S)-4-(2-bromophenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1291744
4-(2-fluorophenyl)-N,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2918191

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of (4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione (CID 677134) is (4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for (4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for (4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione is CC1=C(C)[C@H](c2ccccc2F)NC(=S)N1.
What is the InChIKey of (4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is WDOSPDRAOFNONP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13FN2S/c1-7-8(2)14-12(16)15-11(7)9-5-3-4-6-10(9)13/h3-6,11H,1-2H3,(H2,14,15,16)/t11-/m1/s1.
What are the key properties of (4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione?
(4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 236.31 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 677134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).