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

C12H12F3N3S2 — CID 106787663

IUPAC5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2cnc(C(F)(F)F)s2)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C12H12F3N3S2/c1-5(2)9-17-8(6(3)10(19)18-9)7-4-16-11(20-7)12(13,14)15/h4-5H,1-3H3,(H,17,18,19)
InChIKeyMGFLJUVEFGMDSQ-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.71
Rot. Bonds2

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

5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (PubChem CID 106787663) has the molecular formula C12H12F3N3S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
PubChem CID106787663
Molecular FormulaC12H12F3N3S2
Molecular Weight319.38 g/mol
Exact Mass319.04
IUPAC Name5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2cnc(C(F)(F)F)s2)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C12H12F3N3S2/c1-5(2)9-17-8(6(3)10(19)18-9)7-4-16-11(20-7)12(13,14)15/h4-5H,1-3H3,(H,17,18,19)
InChIKeyMGFLJUVEFGMDSQ-UHFFFAOYSA-N
XLogP4.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.71
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

4-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyridine-2-thione
CID 106787570
2-cyclopropyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787572
2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787574
2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787576
2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787592
2-ethyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787603
5-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787604
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione
CID 106787614
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787616
2-(methoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787618
2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyridine-4-thione
CID 106787623
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyridine-2-thione
CID 106787635

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (CID 106787663) is 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is Cc1c(-c2cnc(C(F)(F)F)s2)[nH]c(C(C)C)nc1=S.
What is the InChIKey of 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The InChIKey is MGFLJUVEFGMDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S2/c1-5(2)9-17-8(6(3)10(19)18-9)7-4-16-11(20-7)12(13,14)15/h4-5H,1-3H3,(H,17,18,19).
What are the key properties of 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione has a molecular weight of 319.38 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106787663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).