1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea

C23H33N5S — CID 46503358

IUPAC1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)NC4CCCCC4)ccc3n2)CC1
InChIInChI=1S/C23H33N5S/c1-3-27-11-13-28(14-12-27)22-15-17(2)20-16-19(9-10-21(20)26-22)25-23(29)24-18-7-5-4-6-8-18/h9-10,15-16,18H,3-8,11-14H2,1-2H3,(H2,24,25,29)
InChIKeyWNMRQWRQLFQTSR-UHFFFAOYSA-N
MW411.62 g/mol
LogP4.30
Rot. Bonds4

About 1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea

1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea (PubChem CID 46503358) has the molecular formula C23H33N5S and a molecular weight of 411.62 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
PubChem CID46503358
Molecular FormulaC23H33N5S
Molecular Weight411.62 g/mol
Exact Mass411.25
IUPAC Name1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)NC4CCCCC4)ccc3n2)CC1
InChIInChI=1S/C23H33N5S/c1-3-27-11-13-28(14-12-27)22-15-17(2)20-16-19(9-10-21(20)26-22)25-23(29)24-18-7-5-4-6-8-18/h9-10,15-16,18H,3-8,11-14H2,1-2H3,(H2,24,25,29)
InChIKeyWNMRQWRQLFQTSR-UHFFFAOYSA-N
XLogP4.30
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea (CID 46503358) is 1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea is CCN1CCN(c2cc(C)c3cc(NC(=S)NC4CCCCC4)ccc3n2)CC1.
What is the InChIKey of 1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The InChIKey is WNMRQWRQLFQTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5S/c1-3-27-11-13-28(14-12-27)22-15-17(2)20-16-19(9-10-21(20)26-22)25-23(29)24-18-7-5-4-6-8-18/h9-10,15-16,18H,3-8,11-14H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea has a molecular weight of 411.62 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea is sourced from PubChem (CID 46503358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).