4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide

C22H30N6O4S — CID 3823420

IUPAC4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide
SMILESCC/C(=N\CCN1CCN(C(=S)NC)CC1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N6O4S/c1-4-17(24-9-10-26-11-13-27(14-12-26)22(33)23-2)18-19(29)25-21(31)28(20(18)30)15-5-7-16(32-3)8-6-15/h5-8,30H,4,9-14H2,1-3H3,(H,23,33)(H,25,29,31)/b24-17+
InChIKeyXBRPKHUCRROOOF-JJIBRWJFSA-N
MW474.59 g/mol
LogP0.56
Rot. Bonds7

About 4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide

4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide (PubChem CID 3823420) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide
PubChem CID3823420
Molecular FormulaC22H30N6O4S
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Name4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide
SMILESCC/C(=N\CCN1CCN(C(=S)NC)CC1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N6O4S/c1-4-17(24-9-10-26-11-13-27(14-12-26)22(33)23-2)18-19(29)25-21(31)28(20(18)30)15-5-7-16(32-3)8-6-15/h5-8,30H,4,9-14H2,1-3H3,(H,23,33)(H,25,29,31)/b24-17+
InChIKeyXBRPKHUCRROOOF-JJIBRWJFSA-N
XLogP0.56
TPSA115.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3827908
5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 4311680
5-[C-ethyl-N-(naphthalen-1-ylamino)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3696701
5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 3782276
5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3623610
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3512890
N-[(Z)-1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]pyridine-4-carboxamide
CID 137230094
5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3769455
5-[N-[3-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3746400
5-[N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3733132
6-hydroxy-1-(4-methoxyphenyl)-5-(C-methyl-N-morpholin-4-ylcarbonimidoyl)pyrimidine-2,4-dione
CID 3627738
5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3795366

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide (CID 3823420) is 4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide is CC/C(=N\CCN1CCN(C(=S)NC)CC1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide?
The InChIKey is XBRPKHUCRROOOF-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-4-17(24-9-10-26-11-13-27(14-12-26)22(33)23-2)18-19(29)25-21(31)28(20(18)30)15-5-7-16(32-3)8-6-15/h5-8,30H,4,9-14H2,1-3H3,(H,23,33)(H,25,29,31)/b24-17+.
What are the key properties of 4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide?
4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide has a molecular weight of 474.59 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 3823420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).