2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide

C16H19N3S — CID 63886121

IUPAC2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide
SMILESCC1CC1CN(C)c1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C16H19N3S/c1-10-7-11(10)9-19(2)15-8-13(16(17)20)12-5-3-4-6-14(12)18-15/h3-6,8,10-11H,7,9H2,1-2H3,(H2,17,20)
InChIKeyOGWFNEXUXFPZAL-UHFFFAOYSA-N
MW285.42 g/mol
LogP2.96
Rot. Bonds4

About 2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide

2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide (PubChem CID 63886121) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide
PubChem CID63886121
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide
SMILESCC1CC1CN(C)c1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C16H19N3S/c1-10-7-11(10)9-19(2)15-8-13(16(17)20)12-5-3-4-6-14(12)18-15/h3-6,8,10-11H,7,9H2,1-2H3,(H2,17,20)
InChIKeyOGWFNEXUXFPZAL-UHFFFAOYSA-N
XLogP2.96
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
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-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide?
The IUPAC name of 2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide (CID 63886121) is 2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide?
The canonical SMILES for 2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide is CC1CC1CN(C)c1cc(C(N)=S)c2ccccc2n1.
What is the InChIKey of 2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide?
The InChIKey is OGWFNEXUXFPZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-10-7-11(10)9-19(2)15-8-13(16(17)20)12-5-3-4-6-14(12)18-15/h3-6,8,10-11H,7,9H2,1-2H3,(H2,17,20).
What are the key properties of 2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide?
2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide has a molecular weight of 285.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide is sourced from PubChem (CID 63886121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).