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

C9H8BrN3S2 — CID 106480798

IUPAC5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione
SMILESCc1csc(Cc2ncc(Br)c(=S)[nH]2)n1
InChIInChI=1S/C9H8BrN3S2/c1-5-4-15-8(12-5)2-7-11-3-6(10)9(14)13-7/h3-4H,2H2,1H3,(H,11,13,14)
InChIKeyRLOSWZLDTVOZLF-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.26
Rot. Bonds2

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

5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione (PubChem CID 106480798) has the molecular formula C9H8BrN3S2 and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione
PubChem CID106480798
Molecular FormulaC9H8BrN3S2
Molecular Weight302.22 g/mol
Exact Mass300.93
IUPAC Name5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione
SMILESCc1csc(Cc2ncc(Br)c(=S)[nH]2)n1
InChIInChI=1S/C9H8BrN3S2/c1-5-4-15-8(12-5)2-7-11-3-6(10)9(14)13-7/h3-4H,2H2,1H3,(H,11,13,14)
InChIKeyRLOSWZLDTVOZLF-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione (CID 106480798) is 5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione is Cc1csc(Cc2ncc(Br)c(=S)[nH]2)n1.
What is the InChIKey of 5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione?
The InChIKey is RLOSWZLDTVOZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S2/c1-5-4-15-8(12-5)2-7-11-3-6(10)9(14)13-7/h3-4H,2H2,1H3,(H,11,13,14).
What are the key properties of 5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione?
5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione has a molecular weight of 302.22 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).