6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one

C10H10N2O2S — CID 71652067

IUPAC6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESO=C1CC(c2ccc(O)cc2)NC(=S)N1
InChIInChI=1S/C10H10N2O2S/c13-7-3-1-6(2-4-7)8-5-9(14)12-10(15)11-8/h1-4,8,13H,5H2,(H2,11,12,14,15)
InChIKeyBTHZQRPRZGQDDL-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.83
Rot. Bonds1

About 6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one

6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 71652067) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID71652067
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESO=C1CC(c2ccc(O)cc2)NC(=S)N1
InChIInChI=1S/C10H10N2O2S/c13-7-3-1-6(2-4-7)8-5-9(14)12-10(15)11-8/h1-4,8,13H,5H2,(H2,11,12,14,15)
InChIKeyBTHZQRPRZGQDDL-UHFFFAOYSA-N
XLogP0.83
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.83
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

3-Benzyl-5-(4-hydroxybenzyl)-2-thioxo-4-imidazolidinone
CID 2856381
N1-(2-{[(benzylamino)carbothioyl]amino}ethyl)-2-(4-hydroxyphenyl)acetamide
CID 2725835
5-(4-Hydroxybenzyl)-2-thioxoimidazolidin-4-one
CID 3990702
[4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 4650306
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
5-Acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4604253
5-Acetyl-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydropyrimidin-2(1h)-one
CID 12156850
4-(2-hydroxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 44244932
(5S)-5-[(4-Hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 56950309
Ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 122196261
N,N-diethyl-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 156015424

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one (CID 71652067) is 6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one is O=C1CC(c2ccc(O)cc2)NC(=S)N1.
What is the InChIKey of 6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is BTHZQRPRZGQDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c13-7-3-1-6(2-4-7)8-5-9(14)12-10(15)11-8/h1-4,8,13H,5H2,(H2,11,12,14,15).
What are the key properties of 6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 222.27 g/mol, XLogP of 0.83, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 71652067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).