N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide

C21H29N5OS — CID 5174302

IUPACN-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)N4CCOCC4)ccc3n2)CC1
InChIInChI=1S/C21H29N5OS/c1-3-24-6-8-25(9-7-24)20-14-16(2)18-15-17(4-5-19(18)23-20)22-21(28)26-10-12-27-13-11-26/h4-5,14-15H,3,6-13H2,1-2H3,(H,22,28)
InChIKeyYLMVOQOLFNECEM-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.71
Rot. Bonds3

About N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide

N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide (PubChem CID 5174302) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide
PubChem CID5174302
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)N4CCOCC4)ccc3n2)CC1
InChIInChI=1S/C21H29N5OS/c1-3-24-6-8-25(9-7-24)20-14-16(2)18-15-17(4-5-19(18)23-20)22-21(28)26-10-12-27-13-11-26/h4-5,14-15H,3,6-13H2,1-2H3,(H,22,28)
InChIKeyYLMVOQOLFNECEM-UHFFFAOYSA-N
XLogP2.71
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide (CID 5174302) is N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide is CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCOCC4)ccc3n2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide?
The InChIKey is YLMVOQOLFNECEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-3-24-6-8-25(9-7-24)20-14-16(2)18-15-17(4-5-19(18)23-20)22-21(28)26-10-12-27-13-11-26/h4-5,14-15H,3,6-13H2,1-2H3,(H,22,28).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide?
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide has a molecular weight of 399.56 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide is sourced from PubChem (CID 5174302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).