benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C15H17N3O3S — CID 666761

IUPACbenzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESC/N=C(\SCc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H17N3O3S/c1-16-12(22-9-10-7-5-4-6-8-10)11-13(19)17(2)15(21)18(3)14(11)20/h4-8,19H,9H2,1-3H3/b16-12-
InChIKeyJYGYZWBOHXJAJU-VBKFSLOCSA-N
MW319.39 g/mol
LogP1.10
Rot. Bonds3

About benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate

benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 666761) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID666761
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namebenzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESC/N=C(\SCc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H17N3O3S/c1-16-12(22-9-10-7-5-4-6-8-10)11-13(19)17(2)15(21)18(3)14(11)20/h4-8,19H,9H2,1-3H3/b16-12-
InChIKeyJYGYZWBOHXJAJU-VBKFSLOCSA-N
XLogP1.10
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 666761) is benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate is C/N=C(\SCc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is JYGYZWBOHXJAJU-VBKFSLOCSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-16-12(22-9-10-7-5-4-6-8-10)11-13(19)17(2)15(21)18(3)14(11)20/h4-8,19H,9H2,1-3H3/b16-12-.
What are the key properties of benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 319.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-N,1,3-trimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 666761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).