7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione

C23H34N4S — CID 167571980

IUPAC7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione
SMILESCCN1CCN(c2cc(C)c3cc(CC(=S)CCCCCN)ccc3n2)CC1
InChIInChI=1S/C23H34N4S/c1-3-26-11-13-27(14-12-26)23-15-18(2)21-17-19(8-9-22(21)25-23)16-20(28)7-5-4-6-10-24/h8-9,15,17H,3-7,10-14,16,24H2,1-2H3
InChIKeyGAHOTVCFIUNBCN-UHFFFAOYSA-N
MW398.62 g/mol
LogP4.12
Rot. Bonds9

About 7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione

7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione (PubChem CID 167571980) has the molecular formula C23H34N4S and a molecular weight of 398.62 g/mol. Its IUPAC name is 7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione.

Molecular Properties

Compound Name7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione
PubChem CID167571980
Molecular FormulaC23H34N4S
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione
SMILESCCN1CCN(c2cc(C)c3cc(CC(=S)CCCCCN)ccc3n2)CC1
InChIInChI=1S/C23H34N4S/c1-3-26-11-13-27(14-12-26)23-15-18(2)21-17-19(8-9-22(21)25-23)16-20(28)7-5-4-6-10-24/h8-9,15,17H,3-7,10-14,16,24H2,1-2H3
InChIKeyGAHOTVCFIUNBCN-UHFFFAOYSA-N
XLogP4.12
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'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 7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione?
The IUPAC name of 7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione (CID 167571980) is 7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione.
What is the SMILES notation for 7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione?
The canonical SMILES for 7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione is CCN1CCN(c2cc(C)c3cc(CC(=S)CCCCCN)ccc3n2)CC1.
What is the InChIKey of 7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione?
The InChIKey is GAHOTVCFIUNBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4S/c1-3-26-11-13-27(14-12-26)23-15-18(2)21-17-19(8-9-22(21)25-23)16-20(28)7-5-4-6-10-24/h8-9,15,17H,3-7,10-14,16,24H2,1-2H3.
What are the key properties of 7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione?
7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione has a molecular weight of 398.62 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]heptane-2-thione is sourced from PubChem (CID 167571980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).