S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate

C14H22N2O3S — CID 169034438

IUPACS-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCn1c(=O)cc[nH]c1=O
InChIInChI=1S/C14H22N2O3S/c1-11(2)13(18)20-10-6-4-3-5-9-16-12(17)7-8-15-14(16)19/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,19)
InChIKeyXCQCWVPLJQKNTG-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.01
Rot. Bonds8

About S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate

S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate (PubChem CID 169034438) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate
PubChem CID169034438
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameS-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCn1c(=O)cc[nH]c1=O
InChIInChI=1S/C14H22N2O3S/c1-11(2)13(18)20-10-6-4-3-5-9-16-12(17)7-8-15-14(16)19/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,19)
InChIKeyXCQCWVPLJQKNTG-UHFFFAOYSA-N
XLogP2.01
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-oct-7-enyl-1H-pyrimidine-2,4-dione
CID 169034521
3-(2,4-dioxo-1H-pyrimidin-3-yl)propylcarbamic acid
CID 54516772
8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125867
2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanamide
CID 142647678
3-(2-fluoroethyl)-1H-pyrimidine-2,4-dione
CID 87497402
3-(3-pyrrolidin-1-ylpropyl)-1H-pyrimidine-2,4-dione
CID 107103922
2-(2,4-dioxo-1H-pyrimidin-3-yl)acetamide
CID 103603478
3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-pyrimidine-2,4-dione
CID 107104005
3-(3-imidazol-1-ylpropyl)-1H-pyrimidine-2,4-dione
CID 107104039
3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione
CID 176863765
methyl 3-(2,4-dioxo-1H-pyrimidin-3-yl)-2,2-dimethylpropanoate
CID 107103904
[(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid
CID 90410581

Frequently Asked Questions

What is the IUPAC name of S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate?
The IUPAC name of S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate (CID 169034438) is S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate.
What is the SMILES notation for S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate?
The canonical SMILES for S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate is CC(C)C(=O)SCCCCCCn1c(=O)cc[nH]c1=O.
What is the InChIKey of S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate?
The InChIKey is XCQCWVPLJQKNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11(2)13(18)20-10-6-4-3-5-9-16-12(17)7-8-15-14(16)19/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,19).
What are the key properties of S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate?
S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate has a molecular weight of 298.41 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate is sourced from PubChem (CID 169034438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).