5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione

C9H9N3S — CID 106523099

IUPAC5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccc[nH]2)[nH]cnc1=S
InChIInChI=1S/C9H9N3S/c1-6-8(7-3-2-4-10-7)11-5-12-9(6)13/h2-5,10H,1H3,(H,11,12,13)
InChIKeyGHXBLFZIOAJEKF-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.44
Rot. Bonds1

About 5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione

5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106523099) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione
PubChem CID106523099
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccc[nH]2)[nH]cnc1=S
InChIInChI=1S/C9H9N3S/c1-6-8(7-3-2-4-10-7)11-5-12-9(6)13/h2-5,10H,1H3,(H,11,12,13)
InChIKeyGHXBLFZIOAJEKF-UHFFFAOYSA-N
XLogP2.44
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-6-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106514473
5-methyl-6-pyridin-3-yl-1H-pyrimidine-4-thione
CID 106513798
5-methyl-6-(1,2-thiazol-3-yl)-1H-pyrimidine-4-thione
CID 130840982
5-methyl-6-quinolin-7-yl-1H-pyrimidine-4-thione
CID 106519751
6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106521056
5-methyl-6-[3-(2-methylpropyl)phenyl]-1H-pyrimidine-4-thione
CID 106522084
4-chloro-2,5-dimethyl-6-(1H-pyrrol-2-yl)pyrimidine
CID 103341746
2,4-dimethyl-6-(1H-pyrrol-2-yl)-1,3,5-triazine
CID 170388279
5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione
CID 106513870
5-methyl-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106517843
2-methyl-4-(1H-pyrrol-2-yl)pyrimidine
CID 116903909
5,6-dimethyl-3-(1H-pyrrol-2-yl)pyrazin-2-amine
CID 103341831

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione (CID 106523099) is 5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione is Cc1c(-c2ccc[nH]2)[nH]cnc1=S.
What is the InChIKey of 5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is GHXBLFZIOAJEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-6-8(7-3-2-4-10-7)11-5-12-9(6)13/h2-5,10H,1H3,(H,11,12,13).
What are the key properties of 5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione?
5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 191.26 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(1H-pyrrol-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106523099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).