6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione

C9H15N3OS — CID 82457158

IUPAC6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione
SMILESCCC(CO)Nc1cc(=S)nc(C)[nH]1
InChIInChI=1S/C9H15N3OS/c1-3-7(5-13)12-8-4-9(14)11-6(2)10-8/h4,7,13H,3,5H2,1-2H3,(H2,10,11,12,14)
InChIKeySBXCZHJMUPUJLB-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.63
Rot. Bonds4

About 6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione

6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione (PubChem CID 82457158) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione
PubChem CID82457158
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione
SMILESCCC(CO)Nc1cc(=S)nc(C)[nH]1
InChIInChI=1S/C9H15N3OS/c1-3-7(5-13)12-8-4-9(14)11-6(2)10-8/h4,7,13H,3,5H2,1-2H3,(H2,10,11,12,14)
InChIKeySBXCZHJMUPUJLB-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
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-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione (CID 82457158) is 6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione is CCC(CO)Nc1cc(=S)nc(C)[nH]1.
What is the InChIKey of 6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione?
The InChIKey is SBXCZHJMUPUJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-3-7(5-13)12-8-4-9(14)11-6(2)10-8/h4,7,13H,3,5H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione?
6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione has a molecular weight of 213.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).