5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione

C10H15BrN2S — CID 106479281

IUPAC5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2S/c1-4-5-7-8(11)10(14)13-9(12-7)6(2)3/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyAHYSCKGCCCKLRU-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.98
Rot. Bonds3

About 5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479281) has the molecular formula C10H15BrN2S and a molecular weight of 275.21 g/mol. Its IUPAC name is 5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479281
Molecular FormulaC10H15BrN2S
Molecular Weight275.21 g/mol
Exact Mass274.01
IUPAC Name5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2S/c1-4-5-7-8(11)10(14)13-9(12-7)6(2)3/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyAHYSCKGCCCKLRU-UHFFFAOYSA-N
XLogP3.98
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479259
5-bromo-6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479287
5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479530
5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479558
5-bromo-6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479763
5-bromo-6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479788
5-bromo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480027
5-bromo-6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106480054
5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480282
5-bromo-6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106480309
5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106481063
5-bromo-6-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839738

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione (CID 106479281) is 5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(C(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is AHYSCKGCCCKLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S/c1-4-5-7-8(11)10(14)13-9(12-7)6(2)3/h6H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of 5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 275.21 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).