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

C18H16N2O2S — CID 3956280

IUPAC[4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(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)
InChIKeyCAMHXCWGYHRLFC-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.07
Rot. Bonds3

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

[4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 3956280) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
PubChem CID3956280
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name[4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(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)
InChIKeyCAMHXCWGYHRLFC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 3956280) is [4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2ccc(O)cc2)NC(=S)N1.
What is the InChIKey of [4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The InChIKey is CAMHXCWGYHRLFC-UHFFFAOYSA-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).
What are the key properties of [4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
[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 [4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 3956280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).