3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide

C14H16N4O2S — CID 63801009

IUPAC3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCCn1ccc(=O)n(Cc2cccnc2C(N)=S)c1=O
InChIInChI=1S/C14H16N4O2S/c1-2-7-17-8-5-11(19)18(14(17)20)9-10-4-3-6-16-12(10)13(15)21/h3-6,8H,2,7,9H2,1H3,(H2,15,21)
InChIKeyMDIRPQSMJVELDI-UHFFFAOYSA-N
MW304.38 g/mol
LogP0.50
Rot. Bonds5

About 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide

3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 63801009) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID63801009
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCCn1ccc(=O)n(Cc2cccnc2C(N)=S)c1=O
InChIInChI=1S/C14H16N4O2S/c1-2-7-17-8-5-11(19)18(14(17)20)9-10-4-3-6-16-12(10)13(15)21/h3-6,8H,2,7,9H2,1H3,(H2,15,21)
InChIKeyMDIRPQSMJVELDI-UHFFFAOYSA-N
XLogP0.50
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.50
H-Bond Donors ≤ 51
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 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide (CID 63801009) is 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide is CCCn1ccc(=O)n(Cc2cccnc2C(N)=S)c1=O.
What is the InChIKey of 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is MDIRPQSMJVELDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-2-7-17-8-5-11(19)18(14(17)20)9-10-4-3-6-16-12(10)13(15)21/h3-6,8H,2,7,9H2,1H3,(H2,15,21).
What are the key properties of 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide?
3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 304.38 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63801009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).