methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate

C14H15N3O3S — CID 660104

IUPACmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCS/C(=N\c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H15N3O3S/c1-16-12(18)10(13(19)17(2)14(16)20)11(21-3)15-9-7-5-4-6-8-9/h4-8,18H,1-3H3/b15-11-
InChIKeyFIHZQAKYUGFAPJ-PTNGSMBKSA-N
MW305.36 g/mol
LogP1.23
Rot. Bonds2

About methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate

methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (PubChem CID 660104) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
PubChem CID660104
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Namemethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCS/C(=N\c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H15N3O3S/c1-16-12(18)10(13(19)17(2)14(16)20)11(21-3)15-9-7-5-4-6-8-9/h4-8,18H,1-3H3/b15-11-
InChIKeyFIHZQAKYUGFAPJ-PTNGSMBKSA-N
XLogP1.23
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.23
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 methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The IUPAC name of methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (CID 660104) is methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.
What is the SMILES notation for methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The canonical SMILES for methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is CS/C(=N\c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The InChIKey is FIHZQAKYUGFAPJ-PTNGSMBKSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-16-12(18)10(13(19)17(2)14(16)20)11(21-3)15-9-7-5-4-6-8-9/h4-8,18H,1-3H3/b15-11-.
What are the key properties of methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate has a molecular weight of 305.36 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is sourced from PubChem (CID 660104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).