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

C13H14F3N3S2 — CID 106787653

IUPAC2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2cnc(C(F)(F)F)s2)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C13H14F3N3S2/c1-6-8(7-5-17-11(21-7)13(14,15)16)18-10(12(2,3)4)19-9(6)20/h5H,1-4H3,(H,18,19,20)
InChIKeyXUTDUJNHXZTORQ-UHFFFAOYSA-N
MW333.40 g/mol
LogP4.89
Rot. Bonds1

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

2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (PubChem CID 106787653) has the molecular formula C13H14F3N3S2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
PubChem CID106787653
Molecular FormulaC13H14F3N3S2
Molecular Weight333.40 g/mol
Exact Mass333.06
IUPAC Name2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2cnc(C(F)(F)F)s2)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C13H14F3N3S2/c1-6-8(7-5-17-11(21-7)13(14,15)16)18-10(12(2,3)4)19-9(6)20/h5H,1-4H3,(H,18,19,20)
InChIKeyXUTDUJNHXZTORQ-UHFFFAOYSA-N
XLogP4.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 54.89
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
5-fluoro-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione
CID 106787590
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (CID 106787653) is 2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-5-methyl-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)C)nc1=S.
What is the InChIKey of 2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The InChIKey is XUTDUJNHXZTORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S2/c1-6-8(7-5-17-11(21-7)13(14,15)16)18-10(12(2,3)4)19-9(6)20/h5H,1-4H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione has a molecular weight of 333.40 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106787653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).