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

C11H10F3N3S2 — CID 106787677

IUPAC2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1
InChIInChI=1S/C11H10F3N3S2/c1-5(2)9-16-6(3-8(18)17-9)7-4-15-10(19-7)11(12,13)14/h3-5H,1-2H3,(H,16,17,18)
InChIKeyYOECRYUBKRQGGV-UHFFFAOYSA-N
MW305.35 g/mol
LogP4.40
Rot. Bonds2

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

2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (PubChem CID 106787677) has the molecular formula C11H10F3N3S2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
PubChem CID106787677
Molecular FormulaC11H10F3N3S2
Molecular Weight305.35 g/mol
Exact Mass305.03
IUPAC Name2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1
InChIInChI=1S/C11H10F3N3S2/c1-5(2)9-16-6(3-8(18)17-9)7-4-15-10(19-7)11(12,13)14/h3-5H,1-2H3,(H,16,17,18)
InChIKeyYOECRYUBKRQGGV-UHFFFAOYSA-N
XLogP4.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 54.40
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 2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The IUPAC name of 2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (CID 106787677) is 2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1.
What is the InChIKey of 2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The InChIKey is YOECRYUBKRQGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S2/c1-5(2)9-16-6(3-8(18)17-9)7-4-15-10(19-7)11(12,13)14/h3-5H,1-2H3,(H,16,17,18).
What are the key properties of 2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione has a molecular weight of 305.35 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106787677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).