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

C11H17N3S — CID 82457496

IUPAC6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)Nc1cc(=S)nc(C2CC2)[nH]1
InChIInChI=1S/C11H17N3S/c1-11(2,3)14-8-6-9(15)13-10(12-8)7-4-5-7/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15)
InChIKeyZOWUBOBYRLSXLY-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.23
Rot. Bonds2

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

6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 82457496) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID82457496
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)Nc1cc(=S)nc(C2CC2)[nH]1
InChIInChI=1S/C11H17N3S/c1-11(2,3)14-8-6-9(15)13-10(12-8)7-4-5-7/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15)
InChIKeyZOWUBOBYRLSXLY-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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
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
6-(cyclopropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457267
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
6-(tert-butylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457330
2-propyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457337
6-(2-methylpropylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457355
2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione
CID 82457386
2-cyclopropyl-6-(methylamino)-1H-pyrimidine-4-thione
CID 82457487

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione (CID 82457496) is 6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione is CC(C)(C)Nc1cc(=S)nc(C2CC2)[nH]1.
What is the InChIKey of 6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is ZOWUBOBYRLSXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-11(2,3)14-8-6-9(15)13-10(12-8)7-4-5-7/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione?
6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 223.34 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).