2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide

C12H19N3O2S — CID 65259904

IUPAC2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide
SMILESCn1ccc(=O)n(CCCC(C)(C)C(N)=S)c1=O
InChIInChI=1S/C12H19N3O2S/c1-12(2,10(13)18)6-4-7-15-9(16)5-8-14(3)11(15)17/h5,8H,4,6-7H2,1-3H3,(H2,13,18)
InChIKeyABCJMTHXUMLPNK-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.64
Rot. Bonds5

About 2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide

2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide (PubChem CID 65259904) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide
PubChem CID65259904
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide
SMILESCn1ccc(=O)n(CCCC(C)(C)C(N)=S)c1=O
InChIInChI=1S/C12H19N3O2S/c1-12(2,10(13)18)6-4-7-15-9(16)5-8-14(3)11(15)17/h5,8H,4,6-7H2,1-3H3,(H2,13,18)
InChIKeyABCJMTHXUMLPNK-UHFFFAOYSA-N
XLogP0.64
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.64
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 2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide?
The IUPAC name of 2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide (CID 65259904) is 2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide.
What is the SMILES notation for 2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide?
The canonical SMILES for 2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide is Cn1ccc(=O)n(CCCC(C)(C)C(N)=S)c1=O.
What is the InChIKey of 2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide?
The InChIKey is ABCJMTHXUMLPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,10(13)18)6-4-7-15-9(16)5-8-14(3)11(15)17/h5,8H,4,6-7H2,1-3H3,(H2,13,18).
What are the key properties of 2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide?
2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide has a molecular weight of 269.37 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide is sourced from PubChem (CID 65259904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).