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

C12H21N3S — CID 82457637

IUPAC6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1nc(=S)cc(NC(C)(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-8(2)6-9-13-10(7-11(16)14-9)15-12(3,4)5/h7-8H,6H2,1-5H3,(H2,13,14,15,16)
InChIKeyXRONCBFLNMKPQC-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.55
Rot. Bonds3

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

6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 82457637) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID82457637
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1nc(=S)cc(NC(C)(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-8(2)6-9-13-10(7-11(16)14-9)15-12(3,4)5/h7-8H,6H2,1-5H3,(H2,13,14,15,16)
InChIKeyXRONCBFLNMKPQC-UHFFFAOYSA-N
XLogP3.55
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.55
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

6-(tert-butylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457149
2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457157
2-methyl-6-(3-methylbutylamino)-1H-pyrimidine-4-thione
CID 82457184
6-(tert-butylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457212
2-ethyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457219
2-ethyl-6-(2-methylpropylamino)-1H-pyrimidine-4-thione
CID 82457237
2-ethyl-6-(3-methylbutylamino)-1H-pyrimidine-4-thione
CID 82457245
6-(methylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457264
2-propan-2-yl-6-(propan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457266
6-(tert-butylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457273
6-(butylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457275
2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457280

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 82457637) is 6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1nc(=S)cc(NC(C)(C)C)[nH]1.
What is the InChIKey of 6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is XRONCBFLNMKPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-8(2)6-9-13-10(7-11(16)14-9)15-12(3,4)5/h7-8H,6H2,1-5H3,(H2,13,14,15,16).
What are the key properties of 6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).