6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

C12H13N3O3S — CID 4907993

IUPAC6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1CCc1ccc(O)c(O)c1
InChIInChI=1S/C12H13N3O3S/c13-10-6-11(18)14-12(19)15(10)4-3-7-1-2-8(16)9(17)5-7/h1-2,5-6,16-17H,3-4,13H2,(H,14,18,19)
InChIKeyWPCBFPRSDNRMRK-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.14
Rot. Bonds3

About 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 4907993) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID4907993
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1CCc1ccc(O)c(O)c1
InChIInChI=1S/C12H13N3O3S/c13-10-6-11(18)14-12(19)15(10)4-3-7-1-2-8(16)9(17)5-7/h1-2,5-6,16-17H,3-4,13H2,(H,14,18,19)
InChIKeyWPCBFPRSDNRMRK-UHFFFAOYSA-N
XLogP1.14
TPSA104.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-Dihydroxyphenethyl)-2-thioxoimidazolidin-4-one
CID 2726660
1-[2-(3,4-Dihydroxyphenyl)ethyl]-3-dodecylthiourea
CID 134139199
1-Decyl-3-[2-(3,4-dihydroxyphenyl)ethyl]thiourea
CID 134147419
1-(3,4-Dihydroxy-benzyl)-1,3-dihydro-imidazole-2-thione
CID 44306916
6-amino-1-(3,4-dimethoxyphenethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 1259573
2-(3,4-dihydroxybenzyl)-6-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
CID 23625675
(E)-1-(3,4-dihydroxyphenethyl)-3-styrylurea
CID 129628329
1-(3,4-Dihydroxy-benzyl)-3-methyl-thiourea
CID 129825358
1-[2-(3,4-Dihydroxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 130446619
1-[2-(3,4-Dihydroxyphenyl)ethyl]-3-methylthiourea
CID 11218400
2-(3,4-Dihydroxyphenyl)ethylurea
CID 25229320
N-[2-(3,4-Dihydroxyphenyl)ethyl]-N'-hexylthiourea
CID 9900827

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (CID 4907993) is 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is Nc1cc(=O)[nH]c(=S)n1CCc1ccc(O)c(O)c1.
What is the InChIKey of 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is WPCBFPRSDNRMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-10-6-11(18)14-12(19)15(10)4-3-7-1-2-8(16)9(17)5-7/h1-2,5-6,16-17H,3-4,13H2,(H,14,18,19).
What are the key properties of 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 279.32 g/mol, XLogP of 1.14, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4907993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).