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

C12H21N3S — CID 82457386

IUPAC2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)Nc1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-11(2,3)10-13-8(7-9(16)14-10)15-12(4,5)6/h7H,1-6H3,(H2,13,14,15,16)
InChIKeyIAMFFJQGCZNECU-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.65
Rot. Bonds1

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

2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione (PubChem CID 82457386) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione
PubChem CID82457386
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)Nc1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-11(2,3)10-13-8(7-9(16)14-10)15-12(4,5)6/h7H,1-6H3,(H2,13,14,15,16)
InChIKeyIAMFFJQGCZNECU-UHFFFAOYSA-N
XLogP3.65
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
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-hydroxyethylamino)-1H-pyrimidine-4-thione
CID 82457419
2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione
CID 82457381
2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione
CID 82457388
2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475305
2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106516354
2-(methoxymethyl)-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457446
2-cyclopropyl-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidine-4-thione
CID 82457540
2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione
CID 106519138
2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione
CID 106520877
2-propan-2-yl-6-(propan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457266
6-methyl-2-(2-phenylpropan-2-yl)-1H-pyrimidine-4-thione
CID 106475639
2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106522652

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione (CID 82457386) is 2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione is CC(C)(C)Nc1cc(=S)nc(C(C)(C)C)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione?
The InChIKey is IAMFFJQGCZNECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-11(2,3)10-13-8(7-9(16)14-10)15-12(4,5)6/h7H,1-6H3,(H2,13,14,15,16).
What are the key properties of 2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).