2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione

C12H16N4S — CID 106515874

IUPAC2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(C(C)(C)C)[nH]2)cn1
InChIInChI=1S/C12H16N4S/c1-12(2,3)11-14-9(5-10(17)15-11)8-6-13-16(4)7-8/h5-7H,1-4H3,(H,14,15,17)
InChIKeyYSURPANSYGOLRT-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.84
Rot. Bonds1

About 2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione

2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106515874) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID106515874
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(C(C)(C)C)[nH]2)cn1
InChIInChI=1S/C12H16N4S/c1-12(2,3)11-14-9(5-10(17)15-11)8-6-13-16(4)7-8/h5-7H,1-4H3,(H,14,15,17)
InChIKeyYSURPANSYGOLRT-UHFFFAOYSA-N
XLogP2.84
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.84
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

7-fluoro-2-(1-methylpyrazol-4-yl)-4H-pyrido[1,2-a]pyrimidine
CID 151820760
6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106515845
6-(1-ethylpyrazol-4-yl)-5-fluoro-1H-pyrimidine-2-thione
CID 106515924
6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106515979
5-fluoro-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-2-thione
CID 106515990
6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106716261
2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716292
6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106716390
6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776744
6-(1-propylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776751
6-(1-ethylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 113844140
6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113868904

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (CID 106515874) is 2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is Cn1cc(-c2cc(=S)nc(C(C)(C)C)[nH]2)cn1.
What is the InChIKey of 2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is YSURPANSYGOLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-12(2,3)11-14-9(5-10(17)15-11)8-6-13-16(4)7-8/h5-7H,1-4H3,(H,14,15,17).
What are the key properties of 2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 248.35 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).