5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione

C12H13N3S — CID 106513819

IUPAC5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1c(-c2cccnc2)[nH]cnc1=S
InChIInChI=1S/C12H13N3S/c1-8(2)10-11(14-7-15-12(10)16)9-4-3-5-13-6-9/h3-8H,1-2H3,(H,14,15,16)
InChIKeyUYDNUQIQKVQUPM-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.32
Rot. Bonds2

About 5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione

5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione (PubChem CID 106513819) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione
PubChem CID106513819
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1c(-c2cccnc2)[nH]cnc1=S
InChIInChI=1S/C12H13N3S/c1-8(2)10-11(14-7-15-12(10)16)9-4-3-5-13-6-9/h3-8H,1-2H3,(H,14,15,16)
InChIKeyUYDNUQIQKVQUPM-UHFFFAOYSA-N
XLogP3.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-6-pyridin-3-yl-1H-pyrimidine-4-thione
CID 106513798
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione
CID 106518441
4-propan-2-yl-5-pyridin-3-yl-1,2-oxazol-3-one
CID 19596717
3-(5-ethyl-1H-imidazol-4-yl)pyridine
CID 45120975
ethane;3-(4-hexylsulfanyl-1H-imidazol-5-yl)pyridine
CID 145497616
molecular hydrogen;3-(2-propan-2-yl-1H-imidazol-5-yl)pyridine
CID 144904418
3-pyridin-3-yl-1H-pyrazine-2-thione
CID 106513816
2-fluoro-4-(4-pyridin-3-yl-1H-imidazol-5-yl)pyridine;hydrate
CID 162328414
4-methyl-3-propan-2-yl-5-pyridin-3-ylpyridine
CID 89458114
4-hydroxy-5-propan-2-yl-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 63611953
3-(4-fluoro-3-propan-2-ylphenyl)pyridine
CID 83381583

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione (CID 106513819) is 5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione is CC(C)c1c(-c2cccnc2)[nH]cnc1=S.
What is the InChIKey of 5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione?
The InChIKey is UYDNUQIQKVQUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-8(2)10-11(14-7-15-12(10)16)9-4-3-5-13-6-9/h3-8H,1-2H3,(H,14,15,16).
What are the key properties of 5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione?
5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione has a molecular weight of 231.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-6-pyridin-3-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106513819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).