[2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C23H30N4O4S — CID 3341789

IUPAC[2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCC(=O)N2CCCCCC2)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C23H30N4O4S/c1-15-9-10-17(13-16(15)2)24-20(19-21(29)25(3)23(31)26(4)22(19)30)32-14-18(28)27-11-7-5-6-8-12-27/h9-10,13,29H,5-8,11-12,14H2,1-4H3/b24-20-
InChIKeyCFGJXVGCYXGFHJ-GFMRDNFCSA-N
MW458.58 g/mol
LogP2.62
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3341789) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3341789
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCC(=O)N2CCCCCC2)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C23H30N4O4S/c1-15-9-10-17(13-16(15)2)24-20(19-21(29)25(3)23(31)26(4)22(19)30)32-14-18(28)27-11-7-5-6-8-12-27/h9-10,13,29H,5-8,11-12,14H2,1-4H3/b24-20-
InChIKeyCFGJXVGCYXGFHJ-GFMRDNFCSA-N
XLogP2.62
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(diethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413385
[2-(4-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413388
[2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3561996
[2-(dipropylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899015
[2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4587663
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093697
[2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093958
[2-(3,4-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094079
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094352
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137155961
5-[(benzylsulfanyl)(phenylamino)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1417175
naphthalen-2-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3284841

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3341789) is [2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCC(=O)N2CCCCCC2)c2c(O)n(C)c(=O)n(C)c2=O)cc1C.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is CFGJXVGCYXGFHJ-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-15-9-10-17(13-16(15)2)24-20(19-21(29)25(3)23(31)26(4)22(19)30)32-14-18(28)27-11-7-5-6-8-12-27/h9-10,13,29H,5-8,11-12,14H2,1-4H3/b24-20-.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 458.58 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3341789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).