2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

C12H16FN3S — CID 114267002

IUPAC2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1NCCF)CCCC2
InChIInChI=1S/C12H16FN3S/c13-5-6-15-12-9(11(14)17)7-8-3-1-2-4-10(8)16-12/h7H,1-6H2,(H2,14,17)(H,15,16)
InChIKeyMGJSRZBISASDRL-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.98
Rot. Bonds4

About 2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (PubChem CID 114267002) has the molecular formula C12H16FN3S and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.

Molecular Properties

Compound Name2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
PubChem CID114267002
Molecular FormulaC12H16FN3S
Molecular Weight253.35 g/mol
Exact Mass253.10
IUPAC Name2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1NCCF)CCCC2
InChIInChI=1S/C12H16FN3S/c13-5-6-15-12-9(11(14)17)7-8-3-1-2-4-10(8)16-12/h7H,1-6H2,(H2,14,17)(H,15,16)
InChIKeyMGJSRZBISASDRL-UHFFFAOYSA-N
XLogP1.98
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.98
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-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The IUPAC name of 2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (CID 114267002) is 2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.
What is the SMILES notation for 2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The canonical SMILES for 2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is NC(=S)c1cc2c(nc1NCCF)CCCC2.
What is the InChIKey of 2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The InChIKey is MGJSRZBISASDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3S/c13-5-6-15-12-9(11(14)17)7-8-3-1-2-4-10(8)16-12/h7H,1-6H2,(H2,14,17)(H,15,16).
What are the key properties of 2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide has a molecular weight of 253.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is sourced from PubChem (CID 114267002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).