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

C12H21N3S — CID 82457295

IUPAC6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCCCCNc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-4-5-6-7-13-10-8-11(16)15-12(14-10)9(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeySMUKYGWGWKZLQQ-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.86
Rot. Bonds6

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

6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 82457295) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID82457295
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCCCCNc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-4-5-6-7-13-10-8-11(16)15-12(14-10)9(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeySMUKYGWGWKZLQQ-UHFFFAOYSA-N
XLogP3.86
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (CID 82457295) is 6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is CCCCCNc1cc(=S)nc(C(C)C)[nH]1.
What is the InChIKey of 6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is SMUKYGWGWKZLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-4-5-6-7-13-10-8-11(16)15-12(14-10)9(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).