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

C11H17N3S — CID 82457381

IUPAC2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(NC2CC2)[nH]1
InChIInChI=1S/C11H17N3S/c1-11(2,3)10-13-8(6-9(15)14-10)12-7-4-5-7/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15)
InChIKeySPORPHQLQTUKAF-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.01
Rot. Bonds2

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

2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione (PubChem CID 82457381) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione
PubChem CID82457381
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(NC2CC2)[nH]1
InChIInChI=1S/C11H17N3S/c1-11(2,3)10-13-8(6-9(15)14-10)12-7-4-5-7/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15)
InChIKeySPORPHQLQTUKAF-UHFFFAOYSA-N
XLogP3.01
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.01
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-(tert-butylamino)-1H-pyrimidine-4-thione
CID 82457386
2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione
CID 82457419
6-(cyclopropylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 82457632
6-(cyclopentylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457343
2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475305
2-morpholin-4-yl-6-(oxetan-3-ylamino)-1H-pyrimidine-4-thione
CID 130369695
6-(cyclopropylamino)-4-(methylamino)-1H-pyrimidin-2-one
CID 83864231
6-(cyclopentylamino)-1H-pyrimidine-4-thione
CID 82457099
2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106516354
2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine
CID 62975044
2-cyclopropyl-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidine-4-thione
CID 82457540
3-amino-6-(cyclopropylamino)-1H-pyridine-2-thione
CID 69123038

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione (CID 82457381) is 2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione is CC(C)(C)c1nc(=S)cc(NC2CC2)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione?
The InChIKey is SPORPHQLQTUKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-11(2,3)10-13-8(6-9(15)14-10)12-7-4-5-7/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione has a molecular weight of 223.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(cyclopropylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).