1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione

C25H39N5S — CID 167595983

IUPAC1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione
SMILESCCN(CC)CCCC(=S)Cc1ccc2nc(N3CCN(CCN)CC3)cc(C)c2c1
InChIInChI=1S/C25H39N5S/c1-4-28(5-2)11-6-7-22(31)18-21-8-9-24-23(19-21)20(3)17-25(27-24)30-15-13-29(12-10-26)14-16-30/h8-9,17,19H,4-7,10-16,18,26H2,1-3H3
InChIKeyJBNOFHJIPWSASS-UHFFFAOYSA-N
MW441.69 g/mol
LogP3.66
Rot. Bonds11

About 1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione

1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione (PubChem CID 167595983) has the molecular formula C25H39N5S and a molecular weight of 441.69 g/mol. Its IUPAC name is 1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione.

Molecular Properties

Compound Name1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione
PubChem CID167595983
Molecular FormulaC25H39N5S
Molecular Weight441.69 g/mol
Exact Mass441.29
IUPAC Name1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione
SMILESCCN(CC)CCCC(=S)Cc1ccc2nc(N3CCN(CCN)CC3)cc(C)c2c1
InChIInChI=1S/C25H39N5S/c1-4-28(5-2)11-6-7-22(31)18-21-8-9-24-23(19-21)20(3)17-25(27-24)30-15-13-29(12-10-26)14-16-30/h8-9,17,19H,4-7,10-16,18,26H2,1-3H3
InChIKeyJBNOFHJIPWSASS-UHFFFAOYSA-N
XLogP3.66
TPSA48.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.69
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione?
The IUPAC name of 1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione (CID 167595983) is 1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione.
What is the SMILES notation for 1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione?
The canonical SMILES for 1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione is CCN(CC)CCCC(=S)Cc1ccc2nc(N3CCN(CCN)CC3)cc(C)c2c1.
What is the InChIKey of 1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione?
The InChIKey is JBNOFHJIPWSASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5S/c1-4-28(5-2)11-6-7-22(31)18-21-8-9-24-23(19-21)20(3)17-25(27-24)30-15-13-29(12-10-26)14-16-30/h8-9,17,19H,4-7,10-16,18,26H2,1-3H3.
What are the key properties of 1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione?
1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione has a molecular weight of 441.69 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-5-(diethylamino)pentane-2-thione is sourced from PubChem (CID 167595983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).