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

C12H12BrN3S2 — CID 106480285

IUPAC5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione
SMILESCc1csc(Cc2nc(=S)c(Br)c(C3CC3)[nH]2)n1
InChIInChI=1S/C12H12BrN3S2/c1-6-5-18-9(14-6)4-8-15-11(7-2-3-7)10(13)12(17)16-8/h5,7H,2-4H2,1H3,(H,15,16,17)
InChIKeyNIUKEKONRUOBLS-UHFFFAOYSA-N
MW342.29 g/mol
LogP4.13
Rot. Bonds3

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

5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106480285) has the molecular formula C12H12BrN3S2 and a molecular weight of 342.29 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione
PubChem CID106480285
Molecular FormulaC12H12BrN3S2
Molecular Weight342.29 g/mol
Exact Mass340.97
IUPAC Name5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione
SMILESCc1csc(Cc2nc(=S)c(Br)c(C3CC3)[nH]2)n1
InChIInChI=1S/C12H12BrN3S2/c1-6-5-18-9(14-6)4-8-15-11(7-2-3-7)10(13)12(17)16-8/h5,7H,2-4H2,1H3,(H,15,16,17)
InChIKeyNIUKEKONRUOBLS-UHFFFAOYSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 54.13
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-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479262
5-bromo-6-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidine-4-thione
CID 106482214
5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106480403
5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480483
5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-6-thione
CID 106480798
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480443
5-bromo-6-cyclopropyl-2-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106480322
5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482052
5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106482228
5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
CID 106480439
5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482141
5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione
CID 106479503

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione (CID 106480285) is 5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione is Cc1csc(Cc2nc(=S)c(Br)c(C3CC3)[nH]2)n1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is NIUKEKONRUOBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S2/c1-6-5-18-9(14-6)4-8-15-11(7-2-3-7)10(13)12(17)16-8/h5,7H,2-4H2,1H3,(H,15,16,17).
What are the key properties of 5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 342.29 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).