6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione

C12H21N3S — CID 82457304

IUPAC6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)CCNc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-8(2)5-6-13-10-7-11(16)15-12(14-10)9(3)4/h7-9H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyQHRYTYFSPKGEPZ-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.72
Rot. Bonds5

About 6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione

6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 82457304) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID82457304
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)CCNc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-8(2)5-6-13-10-7-11(16)15-12(14-10)9(3)4/h7-9H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyQHRYTYFSPKGEPZ-UHFFFAOYSA-N
XLogP3.72
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (CID 82457304) is 6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)CCNc1cc(=S)nc(C(C)C)[nH]1.
What is the InChIKey of 6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is QHRYTYFSPKGEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-8(2)5-6-13-10-7-11(16)15-12(14-10)9(3)4/h7-9H,5-6H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).