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

C9H8BrN3S2 — CID 106479985

IUPAC5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2cscn2)nc(=S)c1Br
InChIInChI=1S/C9H8BrN3S2/c1-2-5-7(10)9(14)13-8(12-5)6-3-15-4-11-6/h3-4H,2H2,1H3,(H,12,13,14)
InChIKeyAPSVZEYVTWSOHF-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.59
Rot. Bonds2

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

5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106479985) 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-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID106479985
Molecular FormulaC9H8BrN3S2
Molecular Weight302.22 g/mol
Exact Mass300.93
IUPAC Name5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2cscn2)nc(=S)c1Br
InChIInChI=1S/C9H8BrN3S2/c1-2-5-7(10)9(14)13-8(12-5)6-3-15-4-11-6/h3-4H,2H2,1H3,(H,12,13,14)
InChIKeyAPSVZEYVTWSOHF-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione (CID 106479985) is 5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione is CCc1[nH]c(-c2cscn2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is APSVZEYVTWSOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S2/c1-2-5-7(10)9(14)13-8(12-5)6-3-15-4-11-6/h3-4H,2H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(1,3-thiazol-4-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-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).