[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea

C13H13N5O4S — CID 2024298

IUPAC[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea
SMILESCOc1cccc(-n2c(O)c(C=NNC(N)=O)c(=O)[nH]c2=S)c1
InChIInChI=1S/C13H13N5O4S/c1-22-8-4-2-3-7(5-8)18-11(20)9(6-15-17-12(14)21)10(19)16-13(18)23/h2-6,20H,1H3,(H3,14,17,21)(H,16,19,23)
InChIKeyDUVLAGREXVMBIB-UHFFFAOYSA-N
MW335.35 g/mol
LogP0.61
Rot. Bonds4

About [[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea

[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea (PubChem CID 2024298) has the molecular formula C13H13N5O4S and a molecular weight of 335.35 g/mol. Its IUPAC name is [[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea
PubChem CID2024298
Molecular FormulaC13H13N5O4S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea
SMILESCOc1cccc(-n2c(O)c(C=NNC(N)=O)c(=O)[nH]c2=S)c1
InChIInChI=1S/C13H13N5O4S/c1-22-8-4-2-3-7(5-8)18-11(20)9(6-15-17-12(14)21)10(19)16-13(18)23/h2-6,20H,1H3,(H3,14,17,21)(H,16,19,23)
InChIKeyDUVLAGREXVMBIB-UHFFFAOYSA-N
XLogP0.61
TPSA134.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 3753412
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135420801
1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135821883
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135822374
5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1397372
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135469715
6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 171982490
6-hydroxy-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 3113249
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3470473
2-hydroxy-N-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 1391445
[(E)-[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135717075

Frequently Asked Questions

What is the IUPAC name of [[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea?
The IUPAC name of [[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea (CID 2024298) is [[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea.
What is the SMILES notation for [[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea?
The canonical SMILES for [[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea is COc1cccc(-n2c(O)c(C=NNC(N)=O)c(=O)[nH]c2=S)c1.
What is the InChIKey of [[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea?
The InChIKey is DUVLAGREXVMBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S/c1-22-8-4-2-3-7(5-8)18-11(20)9(6-15-17-12(14)21)10(19)16-13(18)23/h2-6,20H,1H3,(H3,14,17,21)(H,16,19,23).
What are the key properties of [[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea?
[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea has a molecular weight of 335.35 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea is sourced from PubChem (CID 2024298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).