4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide

C12H12N4O2S — CID 63881137

IUPAC4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCn1ccc(=O)n(Cc2ccnc(C(N)=S)c2)c1=O
InChIInChI=1S/C12H12N4O2S/c1-15-5-3-10(17)16(12(15)18)7-8-2-4-14-9(6-8)11(13)19/h2-6H,7H2,1H3,(H2,13,19)
InChIKeyKYEPFLOIZXDOMU-UHFFFAOYSA-N
MW276.32 g/mol
LogP-0.38
Rot. Bonds3

About 4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide

4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 63881137) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID63881137
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCn1ccc(=O)n(Cc2ccnc(C(N)=S)c2)c1=O
InChIInChI=1S/C12H12N4O2S/c1-15-5-3-10(17)16(12(15)18)7-8-2-4-14-9(6-8)11(13)19/h2-6H,7H2,1H3,(H2,13,19)
InChIKeyKYEPFLOIZXDOMU-UHFFFAOYSA-N
XLogP-0.38
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.38
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 4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide (CID 63881137) is 4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide is Cn1ccc(=O)n(Cc2ccnc(C(N)=S)c2)c1=O.
What is the InChIKey of 4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is KYEPFLOIZXDOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-15-5-3-10(17)16(12(15)18)7-8-2-4-14-9(6-8)11(13)19/h2-6H,7H2,1H3,(H2,13,19).
What are the key properties of 4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 276.32 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63881137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).