5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione

C14H24BrN3S — CID 106479597

IUPAC5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione
SMILESCCN(CC)CCc1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C14H24BrN3S/c1-6-18(7-2)9-8-10-16-12(14(3,4)5)11(15)13(19)17-10/h6-9H2,1-5H3,(H,16,17,19)
InChIKeyFLGUKVOUOTXTKH-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.08
Rot. Bonds5

About 5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106479597) has the molecular formula C14H24BrN3S and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione
PubChem CID106479597
Molecular FormulaC14H24BrN3S
Molecular Weight346.34 g/mol
Exact Mass345.09
IUPAC Name5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione
SMILESCCN(CC)CCc1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C14H24BrN3S/c1-6-18(7-2)9-8-10-16-12(14(3,4)5)11(15)13(19)17-10/h6-9H2,1-5H3,(H,16,17,19)
InChIKeyFLGUKVOUOTXTKH-UHFFFAOYSA-N
XLogP4.08
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.08
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-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione
CID 106475929
2-[2-(diethylamino)ethyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476931
2-[2-(dimethylamino)ethyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476950
2-[2-(diethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477934
2-[2-(dimethylamino)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477957
2-[2-(dimethylamino)ethyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478209
5-bromo-2-[2-(diethylamino)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479084
5-bromo-2-[2-(dimethylamino)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479108
5-bromo-2-tert-butyl-6-propyl-1H-pyrimidine-4-thione
CID 106479234
5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479339
5-bromo-2-[2-(dimethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479361
5-bromo-2-[(dimethylamino)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479397

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione (CID 106479597) is 5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione is CCN(CC)CCc1nc(=S)c(Br)c(C(C)(C)C)[nH]1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is FLGUKVOUOTXTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3S/c1-6-18(7-2)9-8-10-16-12(14(3,4)5)11(15)13(19)17-10/h6-9H2,1-5H3,(H,16,17,19).
What are the key properties of 5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 346.34 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).