5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione

C9H12N2OS2 — CID 126997389

IUPAC5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione
SMILESCOc1cnc(C2CCCS2)[nH]c1=S
InChIInChI=1S/C9H12N2OS2/c1-12-6-5-10-8(11-9(6)13)7-3-2-4-14-7/h5,7H,2-4H2,1H3,(H,10,11,13)
InChIKeyXVUAMFYZJDNMMV-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.72
Rot. Bonds2

About 5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione

5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione (PubChem CID 126997389) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione
PubChem CID126997389
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione
SMILESCOc1cnc(C2CCCS2)[nH]c1=S
InChIInChI=1S/C9H12N2OS2/c1-12-6-5-10-8(11-9(6)13)7-3-2-4-14-7/h5,7H,2-4H2,1H3,(H,10,11,13)
InChIKeyXVUAMFYZJDNMMV-UHFFFAOYSA-N
XLogP2.72
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde
CID 80637984
[2-(thiolan-2-yl)-1H-imidazol-5-yl]methanamine
CID 80637084
5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole
CID 80636907
6-methyl-5-propan-2-yl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106478041
3-methoxy-6-(thiolan-2-yl)pyridazine
CID 117105790
2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80621116
8-(thiolan-2-yl)-7H-purin-6-amine
CID 114608230
6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585808
5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole
CID 160552458
1-chloro-4-methoxy-7,8-dihydro-6H-cyclohepta[c]pyridine
CID 91605725
methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate
CID 103346713
4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
CID 115389424

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione (CID 126997389) is 5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione is COc1cnc(C2CCCS2)[nH]c1=S.
What is the InChIKey of 5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is XVUAMFYZJDNMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS2/c1-12-6-5-10-8(11-9(6)13)7-3-2-4-14-7/h5,7H,2-4H2,1H3,(H,10,11,13).
What are the key properties of 5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione?
5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 228.34 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(thiolan-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 126997389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).