6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C13H9N3O2S — CID 727537

IUPAC6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1C=C1C=Nc2ccccc21
InChIInChI=1S/C13H9N3O2S/c17-11-9(12(18)16-13(19)15-11)5-7-6-14-10-4-2-1-3-8(7)10/h1-6H,(H3,15,16,17,18,19)
InChIKeyIMNZTFWQMZGNCI-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.39
Rot. Bonds1

About 6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 727537) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID727537
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1C=C1C=Nc2ccccc21
InChIInChI=1S/C13H9N3O2S/c17-11-9(12(18)16-13(19)15-11)5-7-6-14-10-4-2-1-3-8(7)10/h1-6H,(H3,15,16,17,18,19)
InChIKeyIMNZTFWQMZGNCI-UHFFFAOYSA-N
XLogP2.39
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-cyclopropyl-5-(((4-isopropylphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 4203612
5-[(1H-indol-3-yl)methylidene]imidazolidine-2,4-dione
CID 135411750
(5Z)-5-(1H-indol-3-ylmethylidene)-1-phenyl-1,3-diazinane-2,4,6-trione
CID 135458887
5-(Anilinomethylene)barbituric acid
CID 2250488
(5E)-1-(butan-2-yl)-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 3774597
(5E)-1-cyclopropyl-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 4257337
1,3-Diethyl-5-(1H-indol-3-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135457340
1,3-Diethyl-5-(7-methyl-1H-indol-3-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135921197
(E)-1-allyl-5-(((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1415078
5-(1H-indol-3-ylmethylene)-1-(2-methylphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 135403101
5-((1H-indol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135443018
Cmnpd3494
CID 227252

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 727537) is 6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1C=C1C=Nc2ccccc21.
What is the InChIKey of 6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is IMNZTFWQMZGNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c17-11-9(12(18)16-13(19)15-11)5-7-6-14-10-4-2-1-3-8(7)10/h1-6H,(H3,15,16,17,18,19).
What are the key properties of 6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 271.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 727537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).