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

C17H14N2O2S — CID 42643076

IUPAC[4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESO=C(C1=CNC(=S)NC1c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C17H14N2O2S/c20-13-8-6-11(7-9-13)15-14(10-18-17(22)19-15)16(21)12-4-2-1-3-5-12/h1-10,15,20H,(H2,18,19,22)
InChIKeyZVCHCPZKKTXMNT-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.68
Rot. Bonds3

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

[4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 42643076) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
PubChem CID42643076
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name[4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESO=C(C1=CNC(=S)NC1c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C17H14N2O2S/c20-13-8-6-11(7-9-13)15-14(10-18-17(22)19-15)16(21)12-4-2-1-3-5-12/h1-10,15,20H,(H2,18,19,22)
InChIKeyZVCHCPZKKTXMNT-UHFFFAOYSA-N
XLogP2.68
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.68
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)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 42643076) is [4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is O=C(C1=CNC(=S)NC1c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of [4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The InChIKey is ZVCHCPZKKTXMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-13-8-6-11(7-9-13)15-14(10-18-17(22)19-15)16(21)12-4-2-1-3-5-12/h1-10,15,20H,(H2,18,19,22).
What are the key properties of [4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
[4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone has a molecular weight of 310.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 42643076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).