5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione

C9H8BrN3S2 — CID 106479987

IUPAC5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2cncs2)nc(=S)c1Br
InChIInChI=1S/C9H8BrN3S2/c1-2-5-7(10)9(14)13-8(12-5)6-3-11-4-15-6/h3-4H,2H2,1H3,(H,12,13,14)
InChIKeyDOBRFWBOXIETPO-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.59
Rot. Bonds2

About 5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione

5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione (PubChem CID 106479987) has the molecular formula C9H8BrN3S2 and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione
PubChem CID106479987
Molecular FormulaC9H8BrN3S2
Molecular Weight302.22 g/mol
Exact Mass300.93
IUPAC Name5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2cncs2)nc(=S)c1Br
InChIInChI=1S/C9H8BrN3S2/c1-2-5-7(10)9(14)13-8(12-5)6-3-11-4-15-6/h3-4H,2H2,1H3,(H,12,13,14)
InChIKeyDOBRFWBOXIETPO-UHFFFAOYSA-N
XLogP3.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-methyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione
CID 106479222
5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106479842
5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione
CID 106479985
5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106479732
5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
CID 136700022
5-(5-ethyl-4-pyridin-3-yl-1H-imidazol-2-yl)-1,3-thiazole
CID 59385059
5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479966
methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate
CID 114031119
5-bromo-2-(ethoxymethyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479898
5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106479882
5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480564
5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479310

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione (CID 106479987) is 5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione is CCc1[nH]c(-c2cncs2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione?
The InChIKey is DOBRFWBOXIETPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S2/c1-2-5-7(10)9(14)13-8(12-5)6-3-11-4-15-6/h3-4H,2H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione has a molecular weight of 302.22 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).