6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione

C13H24N4S — CID 82457229

IUPAC6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NCCCN(CC)CC)[nH]1
InChIInChI=1S/C13H24N4S/c1-4-11-15-12(10-13(18)16-11)14-8-7-9-17(5-2)6-3/h10H,4-9H2,1-3H3,(H2,14,15,16,18)
InChIKeyLSJZPDLEFYQEAH-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.85
Rot. Bonds8

About 6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione

6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione (PubChem CID 82457229) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione
PubChem CID82457229
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NCCCN(CC)CC)[nH]1
InChIInChI=1S/C13H24N4S/c1-4-11-15-12(10-13(18)16-11)14-8-7-9-17(5-2)6-3/h10H,4-9H2,1-3H3,(H2,14,15,16,18)
InChIKeyLSJZPDLEFYQEAH-UHFFFAOYSA-N
XLogP2.85
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.85
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-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione (CID 82457229) is 6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione is CCc1nc(=S)cc(NCCCN(CC)CC)[nH]1.
What is the InChIKey of 6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione?
The InChIKey is LSJZPDLEFYQEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-4-11-15-12(10-13(18)16-11)14-8-7-9-17(5-2)6-3/h10H,4-9H2,1-3H3,(H2,14,15,16,18).
What are the key properties of 6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione?
6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione has a molecular weight of 268.43 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).