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

C12H21N3OS — CID 82457278

IUPAC6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOCCCNc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C12H21N3OS/c1-4-16-7-5-6-13-10-8-11(17)15-12(14-10)9(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14,15,17)
InChIKeyOWYSLZBPXBQKPE-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.10
Rot. Bonds7

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

6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 82457278) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID82457278
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOCCCNc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C12H21N3OS/c1-4-16-7-5-6-13-10-8-11(17)15-12(14-10)9(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14,15,17)
InChIKeyOWYSLZBPXBQKPE-UHFFFAOYSA-N
XLogP3.10
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (CID 82457278) is 6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is CCOCCCNc1cc(=S)nc(C(C)C)[nH]1.
What is the InChIKey of 6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is OWYSLZBPXBQKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-16-7-5-6-13-10-8-11(17)15-12(14-10)9(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 255.39 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).