5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

C14H16N2O2S — CID 83950685

IUPAC5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(O)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-3-12-11(13(18)16-14(19)15-12)8-9-4-6-10(17)7-5-9/h4-7,17H,2-3,8H2,1H3,(H2,15,16,18,19)
InChIKeyNLOOBQNZPUWOPC-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.68
Rot. Bonds4

About 5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83950685) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83950685
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(O)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-3-12-11(13(18)16-14(19)15-12)8-9-4-6-10(17)7-5-9/h4-7,17H,2-3,8H2,1H3,(H2,15,16,18,19)
InChIKeyNLOOBQNZPUWOPC-UHFFFAOYSA-N
XLogP2.68
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
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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Related Compounds

2-Mercapto-5-(4-methoxy-benzyl)-pyrimidine-4,6-diol
CID 754839
5-(4-Isobutoxybenzyl)-2-mercapto-6-methyl-4-pyrimidinol
CID 931559
methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 5195245
6-(4-hydroxyphenyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone
CID 2898799
1-[4-(4-Hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]ethanone
CID 2843598
5-[(4-Hydroxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 44244061
N-ethyl-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 44435334
N,N-diethyl-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 156015424
5-(4-Hydroxyphenyl)-8,8-dimethyl-2-thioxo-1,3,5,7,8,9,10-heptahydropyrimidino[4,5-b]quinoline-4,6-dione
CID 2870400
6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 2243929
6-(2-Hydroxyphenyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 1204322
4-(4-Hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 3267907

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 83950685) is 5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(O)cc1.
What is the InChIKey of 5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is NLOOBQNZPUWOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-3-12-11(13(18)16-14(19)15-12)8-9-4-6-10(17)7-5-9/h4-7,17H,2-3,8H2,1H3,(H2,15,16,18,19).
What are the key properties of 5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 276.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83950685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).