2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione

C13H16N2S2 — CID 106519138

IUPAC2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione
SMILESCc1ccsc1-c1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H16N2S2/c1-8-5-6-17-11(8)9-7-10(16)15-12(14-9)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)
InChIKeyQPYVGEFERGNTQI-UHFFFAOYSA-N
MW264.42 g/mol
LogP4.47
Rot. Bonds1

About 2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione

2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106519138) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione
PubChem CID106519138
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Name2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione
SMILESCc1ccsc1-c1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H16N2S2/c1-8-5-6-17-11(8)9-7-10(16)15-12(14-9)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)
InChIKeyQPYVGEFERGNTQI-UHFFFAOYSA-N
XLogP4.47
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione
CID 106520877
2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106516354
2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
CID 106519328
2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106519638
2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475305
N-methyl-1-[2-methyl-5-(3-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanamine
CID 116828347
2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione
CID 82457386
5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile
CID 106520091
2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole
CID 116878147
2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione
CID 82457419
2,6-bis(3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 146695728
2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione
CID 82457388

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione (CID 106519138) is 2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione is Cc1ccsc1-c1cc(=S)nc(C(C)(C)C)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is QPYVGEFERGNTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-8-5-6-17-11(8)9-7-10(16)15-12(14-9)13(2,3)4/h5-7H,1-4H3,(H,14,15,16).
What are the key properties of 2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 264.42 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).