5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione

C12H12N2O2S — CID 11482037

IUPAC5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione
SMILESCOc1ccc(-c2cnc(=S)[nH]c2)cc1OC
InChIInChI=1S/C12H12N2O2S/c1-15-10-4-3-8(5-11(10)16-2)9-6-13-12(17)14-7-9/h3-7H,1-2H3,(H,13,14,17)
InChIKeyWGAXRYVAPLHQLQ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.82
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione

5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione (PubChem CID 11482037) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione
PubChem CID11482037
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione
SMILESCOc1ccc(-c2cnc(=S)[nH]c2)cc1OC
InChIInChI=1S/C12H12N2O2S/c1-15-10-4-3-8(5-11(10)16-2)9-6-13-12(17)14-7-9/h3-7H,1-2H3,(H,13,14,17)
InChIKeyWGAXRYVAPLHQLQ-UHFFFAOYSA-N
XLogP2.82
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.82
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

5-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pyridine
CID 90670581
5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 10149230
4-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-2-pyridinyl]pyridine
CID 86054377
5-(4-methoxy-3-propan-2-ylphenyl)-1H-pyrimidin-2-one
CID 82118050
[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methanamine
CID 117001454
5-(3,4-dimethoxyphenyl)-N-ethylpyrimidin-2-amine
CID 116977083
5-(3,4-dimethoxyphenyl)-3-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90029981
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopentanecarboxamide
CID 155537883
2-(3,4-dimethoxyphenyl)-4-iodopyridine
CID 138723153
2-chloro-5-(3,4-dimethoxyphenyl)pyridin-3-amine
CID 42281401
4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 101071642
2-(3,4-dimethoxyphenyl)pyrimidin-5-amine
CID 43142283

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione (CID 11482037) is 5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione is COc1ccc(-c2cnc(=S)[nH]c2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione?
The InChIKey is WGAXRYVAPLHQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-15-10-4-3-8(5-11(10)16-2)9-6-13-12(17)14-7-9/h3-7H,1-2H3,(H,13,14,17).
What are the key properties of 5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione?
5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione has a molecular weight of 248.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 11482037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).