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

C11H19N3OS — CID 82457309

IUPAC6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOCCCNc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C11H19N3OS/c1-8(2)11-13-9(7-10(16)14-11)12-5-4-6-15-3/h7-8H,4-6H2,1-3H3,(H2,12,13,14,16)
InChIKeyZQLPHZFVDTULTG-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.71
Rot. Bonds6

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

6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 82457309) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID82457309
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOCCCNc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C11H19N3OS/c1-8(2)11-13-9(7-10(16)14-11)12-5-4-6-15-3/h7-8H,4-6H2,1-3H3,(H2,12,13,14,16)
InChIKeyZQLPHZFVDTULTG-UHFFFAOYSA-N
XLogP2.71
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.71
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-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (CID 82457309) is 6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is COCCCNc1cc(=S)nc(C(C)C)[nH]1.
What is the InChIKey of 6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is ZQLPHZFVDTULTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-8(2)11-13-9(7-10(16)14-11)12-5-4-6-15-3/h7-8H,4-6H2,1-3H3,(H2,12,13,14,16).
What are the key properties of 6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 241.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).