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

C8H13N3S — CID 82457085

IUPAC6-(tert-butylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)Nc1cc(=S)nc[nH]1
InChIInChI=1S/C8H13N3S/c1-8(2,3)11-6-4-7(12)10-5-9-6/h4-5H,1-3H3,(H2,9,10,11,12)
InChIKeyZFHRQMCOMJTZTC-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.35
Rot. Bonds1

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

6-(tert-butylamino)-1H-pyrimidine-4-thione (PubChem CID 82457085) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 6-(tert-butylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(tert-butylamino)-1H-pyrimidine-4-thione
PubChem CID82457085
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name6-(tert-butylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)Nc1cc(=S)nc[nH]1
InChIInChI=1S/C8H13N3S/c1-8(2,3)11-6-4-7(12)10-5-9-6/h4-5H,1-3H3,(H2,9,10,11,12)
InChIKeyZFHRQMCOMJTZTC-UHFFFAOYSA-N
XLogP2.35
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.35
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

4-Pyrimidinethiol, 6-(methylamino)-
CID 23423875
6-(Dimethylamino)-4(3H)-pyrimidinethione
CID 119088143
2-amino-6-(ethylamino)-1H-pyrimidine-4-thione
CID 4162666
6-(ethylamino)-1H-pyrimidine-4-thione
CID 82457077
6-(propan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457078
6-(butylamino)-1H-pyrimidine-4-thione
CID 82457087
6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457093
6-(butan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457108
6-(2-methylpropylamino)-1H-pyrimidine-4-thione
CID 82457112
6-(3-methylbutylamino)-1H-pyrimidine-4-thione
CID 82457121
6-(tert-butylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457149

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(tert-butylamino)-1H-pyrimidine-4-thione (CID 82457085) is 6-(tert-butylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(tert-butylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(tert-butylamino)-1H-pyrimidine-4-thione is CC(C)(C)Nc1cc(=S)nc[nH]1.
What is the InChIKey of 6-(tert-butylamino)-1H-pyrimidine-4-thione?
The InChIKey is ZFHRQMCOMJTZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-8(2,3)11-6-4-7(12)10-5-9-6/h4-5H,1-3H3,(H2,9,10,11,12).
What are the key properties of 6-(tert-butylamino)-1H-pyrimidine-4-thione?
6-(tert-butylamino)-1H-pyrimidine-4-thione has a molecular weight of 183.28 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).