[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

C18H16N2O2S — CID 7858281

IUPAC[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)[C@H](c2ccc(O)cc2)NC(=S)N1
InChIInChI=1S/C18H16N2O2S/c1-11-15(17(22)13-5-3-2-4-6-13)16(20-18(23)19-11)12-7-9-14(21)10-8-12/h2-10,16,21H,1H3,(H2,19,20,23)/t16-/m0/s1
InChIKeyCAMHXCWGYHRLFC-INIZCTEOSA-N
MW324.41 g/mol
LogP3.07
Rot. Bonds3

About [(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 7858281) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is [(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
PubChem CID7858281
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)[C@H](c2ccc(O)cc2)NC(=S)N1
InChIInChI=1S/C18H16N2O2S/c1-11-15(17(22)13-5-3-2-4-6-13)16(20-18(23)19-11)12-7-9-14(21)10-8-12/h2-10,16,21H,1H3,(H2,19,20,23)/t16-/m0/s1
InChIKeyCAMHXCWGYHRLFC-INIZCTEOSA-N
XLogP3.07
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 692150
[4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 110529387
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
[4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 155511365
4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853735
(4R)-5-benzoyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 701290
[(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
CID 25425963
(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 803989
[4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methylphenyl)methanone
CID 143291298
[4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 42643076
(4R)-5-benzoyl-4-(4-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 745700
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 7858281) is [(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(O)cc2)NC(=S)N1.
What is the InChIKey of [(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The InChIKey is CAMHXCWGYHRLFC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-11-15(17(22)13-5-3-2-4-6-13)16(20-18(23)19-11)12-7-9-14(21)10-8-12/h2-10,16,21H,1H3,(H2,19,20,23)/t16-/m0/s1.
What are the key properties of [(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone has a molecular weight of 324.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 7858281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).