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

C10H17N3OS — CID 82457439

IUPAC6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NC(C)(C)C)[nH]1
InChIInChI=1S/C10H17N3OS/c1-10(2,3)13-7-5-9(15)12-8(11-7)6-14-4/h5H,6H2,1-4H3,(H2,11,12,13,15)
InChIKeyJIHMLXRBOVZXTG-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.50
Rot. Bonds3

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

6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 82457439) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID82457439
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NC(C)(C)C)[nH]1
InChIInChI=1S/C10H17N3OS/c1-10(2,3)13-7-5-9(15)12-8(11-7)6-14-4/h5H,6H2,1-4H3,(H2,11,12,13,15)
InChIKeyJIHMLXRBOVZXTG-UHFFFAOYSA-N
XLogP2.50
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione (CID 82457439) is 6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1nc(=S)cc(NC(C)(C)C)[nH]1.
What is the InChIKey of 6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is JIHMLXRBOVZXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-10(2,3)13-7-5-9(15)12-8(11-7)6-14-4/h5H,6H2,1-4H3,(H2,11,12,13,15).
What are the key properties of 6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 227.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).