4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide

C13H22N4O2S — CID 11738085

IUPAC4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide
SMILESCCCCn1c(N)c(C(N)=S)c(=O)n(CCCC)c1=O
InChIInChI=1S/C13H22N4O2S/c1-3-5-7-16-10(14)9(11(15)20)12(18)17(13(16)19)8-6-4-2/h3-8,14H2,1-2H3,(H2,15,20)
InChIKeyNRIIVPYJXSXAAV-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.83
Rot. Bonds7

About 4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide

4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide (PubChem CID 11738085) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide
PubChem CID11738085
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide
SMILESCCCCn1c(N)c(C(N)=S)c(=O)n(CCCC)c1=O
InChIInChI=1S/C13H22N4O2S/c1-3-5-7-16-10(14)9(11(15)20)12(18)17(13(16)19)8-6-4-2/h3-8,14H2,1-2H3,(H2,15,20)
InChIKeyNRIIVPYJXSXAAV-UHFFFAOYSA-N
XLogP0.83
TPSA96.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide?
The IUPAC name of 4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide (CID 11738085) is 4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide.
What is the SMILES notation for 4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide?
The canonical SMILES for 4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide is CCCCn1c(N)c(C(N)=S)c(=O)n(CCCC)c1=O.
What is the InChIKey of 4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide?
The InChIKey is NRIIVPYJXSXAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-5-7-16-10(14)9(11(15)20)12(18)17(13(16)19)8-6-4-2/h3-8,14H2,1-2H3,(H2,15,20).
What are the key properties of 4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide?
4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide has a molecular weight of 298.41 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,3-dibutyl-2,6-dioxopyrimidine-5-carbothioamide is sourced from PubChem (CID 11738085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).