2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide

C17H17FN2S — CID 63293058

IUPAC2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1CCCc2ccccc21
InChIInChI=1S/C17H17FN2S/c18-14-8-7-13(15(10-14)17(19)21)11-20-9-3-5-12-4-1-2-6-16(12)20/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,21)
InChIKeySNOKWVITIUKJMU-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.41
Rot. Bonds3

About 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide

2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide (PubChem CID 63293058) has the molecular formula C17H17FN2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide
PubChem CID63293058
Molecular FormulaC17H17FN2S
Molecular Weight300.40 g/mol
Exact Mass300.11
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1CCCc2ccccc21
InChIInChI=1S/C17H17FN2S/c18-14-8-7-13(15(10-14)17(19)21)11-20-9-3-5-12-4-1-2-6-16(12)20/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,21)
InChIKeySNOKWVITIUKJMU-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide (CID 63293058) is 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1CN1CCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide?
The InChIKey is SNOKWVITIUKJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2S/c18-14-8-7-13(15(10-14)17(19)21)11-20-9-3-5-12-4-1-2-6-16(12)20/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,21).
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide?
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide has a molecular weight of 300.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63293058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).