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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Related Compounds

1-allyl-5-{[2,5-dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1003225
(E)-5-(((pyridin-2-ylmethyl)amino)methylene)-2-thioxo-1-(p-tolyl)dihydropyrimidine-4,6(1H,5H)-dione
CID 1400859
(5E)-1-(butan-2-yl)-5-{[(pyridin-3-ylmethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3794307
1-Prop-2-enyl-5-[1-(3-pyridinylmethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 1397692
2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2-(pyridin-2-yl)ethyl)acetamide
CID 45280797
6-Azido-3-[(3,5-dimethylphenyl)methyl]-1-(2-pyridylmethyl)pyrimidine-2,4-dione
CID 72164338
6-Amino-3-[(3,5-dimethylphenyl)methyl]-1-(2-pyridylmethyl)pyrimidine-2,4-dione
CID 72164341
6-Amino-3-[(3,5-dimethylphenyl)methyl]-1-(4-pyridylmethyl)pyrimidine-2,4-dione
CID 72164342
(5E)-1-propan-2-yl-5-[(pyridin-3-ylmethylamino)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1400241
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butylpyridine-4-carboxamide
CID 9114858
Imidodicarbonic diamide, N,2-dimethyl-N'-(2-pyridinylmethyl)-
CID 3059240
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethylpyridine-4-carboxamide
CID 9115460

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).