1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

C22H24N2O2S — CID 110528968

IUPAC1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(OCc2ccc(C)cc2)cc1
InChIInChI=1S/C22H24N2O2S/c1-14-5-7-17(8-6-14)13-26-19-11-9-18(10-12-19)21-20(16(3)25)15(2)24(4)22(27)23-21/h5-12,21H,13H2,1-4H3,(H,23,27)
InChIKeyPNHBEWZJEPMOIF-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.30
Rot. Bonds5

About 1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110528968) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID110528968
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(OCc2ccc(C)cc2)cc1
InChIInChI=1S/C22H24N2O2S/c1-14-5-7-17(8-6-14)13-26-19-11-9-18(10-12-19)21-20(16(3)25)15(2)24(4)22(27)23-21/h5-12,21H,13H2,1-4H3,(H,23,27)
InChIKeyPNHBEWZJEPMOIF-UHFFFAOYSA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,4-dimethyl-6-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528894
1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528522
1-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529209
1-[(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 124605450
1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529083
methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862860
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528549
1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528866
1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529169
methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3255587
4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528099
methyl 6-methyl-4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845029

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110528968) is 1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(OCc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is PNHBEWZJEPMOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-14-5-7-17(8-6-14)13-26-19-11-9-18(10-12-19)21-20(16(3)25)15(2)24(4)22(27)23-21/h5-12,21H,13H2,1-4H3,(H,23,27).
What are the key properties of 1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 380.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110528968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).