2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide

C16H19N3OS — CID 63886118

IUPAC2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide
SMILESCOC1CCCC1Nc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C16H19N3OS/c1-20-14-8-4-7-13(14)19-15-9-11(16(17)21)10-5-2-3-6-12(10)18-15/h2-3,5-6,9,13-14H,4,7-8H2,1H3,(H2,17,21)(H,18,19)
InChIKeyMXALLEHGTASRFK-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.85
Rot. Bonds4

About 2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide

2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide (PubChem CID 63886118) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide
PubChem CID63886118
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide
SMILESCOC1CCCC1Nc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C16H19N3OS/c1-20-14-8-4-7-13(14)19-15-9-11(16(17)21)10-5-2-3-6-12(10)18-15/h2-3,5-6,9,13-14H,4,7-8H2,1H3,(H2,17,21)(H,18,19)
InChIKeyMXALLEHGTASRFK-UHFFFAOYSA-N
XLogP2.85
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.85
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 2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide?
The IUPAC name of 2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide (CID 63886118) is 2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide?
The canonical SMILES for 2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide is COC1CCCC1Nc1cc(C(N)=S)c2ccccc2n1.
What is the InChIKey of 2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide?
The InChIKey is MXALLEHGTASRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-20-14-8-4-7-13(14)19-15-9-11(16(17)21)10-5-2-3-6-12(10)18-15/h2-3,5-6,9,13-14H,4,7-8H2,1H3,(H2,17,21)(H,18,19).
What are the key properties of 2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide?
2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide has a molecular weight of 301.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycyclopentyl)amino]quinoline-4-carbothioamide is sourced from PubChem (CID 63886118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).