4-(cycloheptylamino)quinoline-3-carbothioamide

C17H21N3S — CID 43669629

IUPAC4-(cycloheptylamino)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1NC1CCCCCC1
InChIInChI=1S/C17H21N3S/c18-17(21)14-11-19-15-10-6-5-9-13(15)16(14)20-12-7-3-1-2-4-8-12/h5-6,9-12H,1-4,7-8H2,(H2,18,21)(H,19,20)
InChIKeyQMUGFSMDZKCUAZ-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.00
Rot. Bonds3

About 4-(cycloheptylamino)quinoline-3-carbothioamide

4-(cycloheptylamino)quinoline-3-carbothioamide (PubChem CID 43669629) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-(cycloheptylamino)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(cycloheptylamino)quinoline-3-carbothioamide
PubChem CID43669629
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name4-(cycloheptylamino)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1NC1CCCCCC1
InChIInChI=1S/C17H21N3S/c18-17(21)14-11-19-15-10-6-5-9-13(15)16(14)20-12-7-3-1-2-4-8-12/h5-6,9-12H,1-4,7-8H2,(H2,18,21)(H,19,20)
InChIKeyQMUGFSMDZKCUAZ-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
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 4-(cycloheptylamino)quinoline-3-carbothioamide?
The IUPAC name of 4-(cycloheptylamino)quinoline-3-carbothioamide (CID 43669629) is 4-(cycloheptylamino)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(cycloheptylamino)quinoline-3-carbothioamide?
The canonical SMILES for 4-(cycloheptylamino)quinoline-3-carbothioamide is NC(=S)c1cnc2ccccc2c1NC1CCCCCC1.
What is the InChIKey of 4-(cycloheptylamino)quinoline-3-carbothioamide?
The InChIKey is QMUGFSMDZKCUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c18-17(21)14-11-19-15-10-6-5-9-13(15)16(14)20-12-7-3-1-2-4-8-12/h5-6,9-12H,1-4,7-8H2,(H2,18,21)(H,19,20).
What are the key properties of 4-(cycloheptylamino)quinoline-3-carbothioamide?
4-(cycloheptylamino)quinoline-3-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)quinoline-3-carbothioamide is sourced from PubChem (CID 43669629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).