(4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione

C17H16N2OS — CID 7261039

IUPAC(4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc(C2=C[C@H](c3ccccc3)NC(=S)N2)cc1
InChIInChI=1S/C17H16N2OS/c1-20-14-9-7-13(8-10-14)16-11-15(18-17(21)19-16)12-5-3-2-4-6-12/h2-11,15H,1H3,(H2,18,19,21)/t15-/m1/s1
InChIKeyQVVYXSALVGDZET-OAHLLOKOSA-N
MW296.40 g/mol
LogP3.26
Rot. Bonds3

About (4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione

(4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 7261039) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is (4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name(4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID7261039
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name(4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc(C2=C[C@H](c3ccccc3)NC(=S)N2)cc1
InChIInChI=1S/C17H16N2OS/c1-20-14-9-7-13(8-10-14)16-11-15(18-17(21)19-16)12-5-3-2-4-6-12/h2-11,15H,1H3,(H2,18,19,21)/t15-/m1/s1
InChIKeyQVVYXSALVGDZET-OAHLLOKOSA-N
XLogP3.26
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.26
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

4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione
CID 2725886
6-phenyl-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 3464118
6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 2850154
(7R)-5-(4-methoxyphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 686428
4-(4-bromophenyl)-2-phenyl-2,5-dihydro-1H-1,5-benzodiazepine
CID 5170984
6-[2-(4-methoxyphenyl)ethenyl]-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 171573707
(4-methoxyphenyl)-(4-phenyliodoniophenyl)iodanium
CID 10259813
(4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 1234211
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
(4-methoxyphenyl)-phenyliodanium bromide
CID 11058256
4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 3554639
2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4603809

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of (4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione (CID 7261039) is (4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for (4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for (4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione is COc1ccc(C2=C[C@H](c3ccccc3)NC(=S)N2)cc1.
What is the InChIKey of (4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is QVVYXSALVGDZET-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-20-14-9-7-13(8-10-14)16-11-15(18-17(21)19-16)12-5-3-2-4-6-12/h2-11,15H,1H3,(H2,18,19,21)/t15-/m1/s1.
What are the key properties of (4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione?
(4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 296.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 7261039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).