1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C23H20N2OS — CID 9070174

IUPAC1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccc(C)cc2)NC(=S)N[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C23H20N2OS/c1-14-7-9-17(10-8-14)21-20(15(2)26)22(25-23(27)24-21)19-12-11-16-5-3-4-6-18(16)13-19/h3-13,22H,1-2H3,(H2,24,25,27)/t22-/m0/s1
InChIKeyREQNKYWYYNZWPB-QFIPXVFZSA-N
MW372.49 g/mol
LogP4.67
Rot. Bonds3

About 1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 9070174) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID9070174
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccc(C)cc2)NC(=S)N[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C23H20N2OS/c1-14-7-9-17(10-8-14)21-20(15(2)26)22(25-23(27)24-21)19-12-11-16-5-3-4-6-18(16)13-19/h3-13,22H,1-2H3,(H2,24,25,27)/t22-/m0/s1
InChIKeyREQNKYWYYNZWPB-QFIPXVFZSA-N
XLogP4.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.67
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)-6-(4-fluorophenyl)-4-(6-methoxynaphthalen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9069795
methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871427
ethyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871562
1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9070182
1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1315593
1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9069820
2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile
CID 8871903
1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 71877770
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009316
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009315

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 9070174) is 1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(c2ccc(C)cc2)NC(=S)N[C@H]1c1ccc2ccccc2c1.
What is the InChIKey of 1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is REQNKYWYYNZWPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-14-7-9-17(10-8-14)21-20(15(2)26)22(25-23(27)24-21)19-12-11-16-5-3-4-6-18(16)13-19/h3-13,22H,1-2H3,(H2,24,25,27)/t22-/m0/s1.
What are the key properties of 1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 372.49 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 9070174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).