5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione

C14H16BrN3S — CID 106478924

IUPAC5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione
SMILESCCN(CC)c1nc(=S)c(Br)c(-c2ccccc2)[nH]1
InChIInChI=1S/C14H16BrN3S/c1-3-18(4-2)14-16-12(11(15)13(19)17-14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17,19)
InChIKeyJRIXWIRNXIRATM-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.41
Rot. Bonds4

About 5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione

5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106478924) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106478924
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione
SMILESCCN(CC)c1nc(=S)c(Br)c(-c2ccccc2)[nH]1
InChIInChI=1S/C14H16BrN3S/c1-3-18(4-2)14-16-12(11(15)13(19)17-14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17,19)
InChIKeyJRIXWIRNXIRATM-UHFFFAOYSA-N
XLogP4.41
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.41
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-bromo-2,6-diphenyl-1H-pyrimidine-4-thione
CID 106478906
5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106478948
5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106478970
N,N-dibutyl-4,5-diphenyl-1H-imidazol-2-amine
CID 3709374
5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione
CID 106478887
5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
CID 106479091
2-(diethylamino)-7-methoxy-1H-quinazoline-4-thione
CID 154252501
2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione
CID 106518680
5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione
CID 106799127
5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480071
5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479256
5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106479842

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione (CID 106478924) is 5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione is CCN(CC)c1nc(=S)c(Br)c(-c2ccccc2)[nH]1.
What is the InChIKey of 5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is JRIXWIRNXIRATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-3-18(4-2)14-16-12(11(15)13(19)17-14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17,19).
What are the key properties of 5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione?
5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 338.27 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).