3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide

C12H11N3O2S — CID 2822217

IUPAC3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide
SMILESCn1c(=O)c(C(N)=S)cn(-c2ccccc2)c1=O
InChIInChI=1S/C12H11N3O2S/c1-14-11(16)9(10(13)18)7-15(12(14)17)8-5-3-2-4-6-8/h2-7H,1H3,(H2,13,18)
InChIKeyNXNWXLLEARYNCZ-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.17
Rot. Bonds2

About 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide

3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide (PubChem CID 2822217) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide.

Molecular Properties

Compound Name3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide
PubChem CID2822217
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide
SMILESCn1c(=O)c(C(N)=S)cn(-c2ccccc2)c1=O
InChIInChI=1S/C12H11N3O2S/c1-14-11(16)9(10(13)18)7-15(12(14)17)8-5-3-2-4-6-8/h2-7H,1H3,(H2,13,18)
InChIKeyNXNWXLLEARYNCZ-UHFFFAOYSA-N
XLogP0.17
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide?
The IUPAC name of 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide (CID 2822217) is 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide.
What is the SMILES notation for 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide?
The canonical SMILES for 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide is Cn1c(=O)c(C(N)=S)cn(-c2ccccc2)c1=O.
What is the InChIKey of 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide?
The InChIKey is NXNWXLLEARYNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-14-11(16)9(10(13)18)7-15(12(14)17)8-5-3-2-4-6-8/h2-7H,1H3,(H2,13,18).
What are the key properties of 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide?
3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide has a molecular weight of 261.31 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbothioamide is sourced from PubChem (CID 2822217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).