6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione

C9H15N3OS — CID 82457308

IUPAC6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NCCO)[nH]1
InChIInChI=1S/C9H15N3OS/c1-6(2)9-11-7(10-3-4-13)5-8(14)12-9/h5-6,13H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeyWOBKCJQVDZBOEG-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.67
Rot. Bonds4

About 6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione

6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 82457308) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID82457308
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NCCO)[nH]1
InChIInChI=1S/C9H15N3OS/c1-6(2)9-11-7(10-3-4-13)5-8(14)12-9/h5-6,13H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeyWOBKCJQVDZBOEG-UHFFFAOYSA-N
XLogP1.67
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.67
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 6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (CID 82457308) is 6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(NCCO)[nH]1.
What is the InChIKey of 6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is WOBKCJQVDZBOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-6(2)9-11-7(10-3-4-13)5-8(14)12-9/h5-6,13H,3-4H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 213.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).