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

C12H21N3S — CID 82457388

IUPAC2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione
SMILESCCCCNc1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-5-6-7-13-9-8-10(16)15-11(14-9)12(2,3)4/h8H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyFDYFHQODLXJXHF-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.65
Rot. Bonds4

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

2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione (PubChem CID 82457388) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione
PubChem CID82457388
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione
SMILESCCCCNc1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-5-6-7-13-9-8-10(16)15-11(14-9)12(2,3)4/h8H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyFDYFHQODLXJXHF-UHFFFAOYSA-N
XLogP3.65
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione (CID 82457388) is 2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione is CCCCNc1cc(=S)nc(C(C)(C)C)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione?
The InChIKey is FDYFHQODLXJXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-5-6-7-13-9-8-10(16)15-11(14-9)12(2,3)4/h8H,5-7H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).