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

C10H17N3OS — CID 82457419

IUPAC2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(NCCO)[nH]1
InChIInChI=1S/C10H17N3OS/c1-10(2,3)9-12-7(11-4-5-14)6-8(15)13-9/h6,14H,4-5H2,1-3H3,(H2,11,12,13,15)
InChIKeyKXAUINPCPDUHRU-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.84
Rot. Bonds3

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

2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione (PubChem CID 82457419) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione
PubChem CID82457419
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(NCCO)[nH]1
InChIInChI=1S/C10H17N3OS/c1-10(2,3)9-12-7(11-4-5-14)6-8(15)13-9/h6,14H,4-5H2,1-3H3,(H2,11,12,13,15)
InChIKeyKXAUINPCPDUHRU-UHFFFAOYSA-N
XLogP1.84
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.84
H-Bond Donors ≤ 53
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 2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione (CID 82457419) is 2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione is CC(C)(C)c1nc(=S)cc(NCCO)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione?
The InChIKey is KXAUINPCPDUHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-10(2,3)9-12-7(11-4-5-14)6-8(15)13-9/h6,14H,4-5H2,1-3H3,(H2,11,12,13,15).
What are the key properties of 2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione has a molecular weight of 227.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).