2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide

C17H21N3S — CID 114546697

IUPAC2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide
SMILESCC1(C)CCC(Nc2cc(C(N)=S)c3ccccc3n2)C1
InChIInChI=1S/C17H21N3S/c1-17(2)8-7-11(10-17)19-15-9-13(16(18)21)12-5-3-4-6-14(12)20-15/h3-6,9,11H,7-8,10H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyPPOLVUNUCBYCLC-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.86
Rot. Bonds3

About 2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide

2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide (PubChem CID 114546697) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide
PubChem CID114546697
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide
SMILESCC1(C)CCC(Nc2cc(C(N)=S)c3ccccc3n2)C1
InChIInChI=1S/C17H21N3S/c1-17(2)8-7-11(10-17)19-15-9-13(16(18)21)12-5-3-4-6-14(12)20-15/h3-6,9,11H,7-8,10H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyPPOLVUNUCBYCLC-UHFFFAOYSA-N
XLogP3.86
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide?
The IUPAC name of 2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide (CID 114546697) is 2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide?
The canonical SMILES for 2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide is CC1(C)CCC(Nc2cc(C(N)=S)c3ccccc3n2)C1.
What is the InChIKey of 2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide?
The InChIKey is PPOLVUNUCBYCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-17(2)8-7-11(10-17)19-15-9-13(16(18)21)12-5-3-4-6-14(12)20-15/h3-6,9,11H,7-8,10H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide?
2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylcyclopentyl)amino]quinoline-4-carbothioamide is sourced from PubChem (CID 114546697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).