6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione

C11H17N3S — CID 106475303

IUPAC6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(N2CCCC2)[nH]1
InChIInChI=1S/C11H17N3S/c1-8(2)9-7-10(15)13-11(12-9)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,12,13,15)
InChIKeyKLCKIRLWYFHXHS-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.86
Rot. Bonds2

About 6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione

6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione (PubChem CID 106475303) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
PubChem CID106475303
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(N2CCCC2)[nH]1
InChIInChI=1S/C11H17N3S/c1-8(2)9-7-10(15)13-11(12-9)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,12,13,15)
InChIKeyKLCKIRLWYFHXHS-UHFFFAOYSA-N
XLogP2.86
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.86
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

6-Tert-butyl-2-pyrrolidin-1-ylpyrimidine-4-thiol
CID 33701674
6-methyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 33701702
6-propyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106475047
2-(dimethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106475070
2-(diethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106475190
2-(azepan-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475325
2-(dimethylamino)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475326
2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475327
2-(diethylamino)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475443
6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106475950
6-ethyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106476056
2-(dimethylamino)-6-ethyl-1H-pyrimidine-4-thione
CID 106476081

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione (CID 106475303) is 6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(N2CCCC2)[nH]1.
What is the InChIKey of 6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione?
The InChIKey is KLCKIRLWYFHXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-8(2)9-7-10(15)13-11(12-9)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,12,13,15).
What are the key properties of 6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione?
6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione has a molecular weight of 223.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).