2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide

C17H21N3S — CID 63886281

IUPAC2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide
SMILESCC(C)CN(c1cc(C(N)=S)c2ccccc2n1)C1CC1
InChIInChI=1S/C17H21N3S/c1-11(2)10-20(12-7-8-12)16-9-14(17(18)21)13-5-3-4-6-15(13)19-16/h3-6,9,11-12H,7-8,10H2,1-2H3,(H2,18,21)
InChIKeySPVMVDSPMURTTJ-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.49
Rot. Bonds5

About 2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide

2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide (PubChem CID 63886281) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide
PubChem CID63886281
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide
SMILESCC(C)CN(c1cc(C(N)=S)c2ccccc2n1)C1CC1
InChIInChI=1S/C17H21N3S/c1-11(2)10-20(12-7-8-12)16-9-14(17(18)21)13-5-3-4-6-15(13)19-16/h3-6,9,11-12H,7-8,10H2,1-2H3,(H2,18,21)
InChIKeySPVMVDSPMURTTJ-UHFFFAOYSA-N
XLogP3.49
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.49
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-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide?
The IUPAC name of 2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide (CID 63886281) is 2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide?
The canonical SMILES for 2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide is CC(C)CN(c1cc(C(N)=S)c2ccccc2n1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide?
The InChIKey is SPVMVDSPMURTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-11(2)10-20(12-7-8-12)16-9-14(17(18)21)13-5-3-4-6-15(13)19-16/h3-6,9,11-12H,7-8,10H2,1-2H3,(H2,18,21).
What are the key properties of 2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide?
2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide is sourced from PubChem (CID 63886281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).