2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide

C16H15FN2S — CID 64763763

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1CN1Cc2ccccc2C1
InChIInChI=1S/C16H15FN2S/c17-14-5-6-15(16(18)20)13(7-14)10-19-8-11-3-1-2-4-12(11)9-19/h1-7H,8-10H2,(H2,18,20)
InChIKeyFBKYNYFVSLFUDT-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.98
Rot. Bonds3

About 2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide

2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide (PubChem CID 64763763) has the molecular formula C16H15FN2S and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide
PubChem CID64763763
Molecular FormulaC16H15FN2S
Molecular Weight286.38 g/mol
Exact Mass286.09
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1CN1Cc2ccccc2C1
InChIInChI=1S/C16H15FN2S/c17-14-5-6-15(16(18)20)13(7-14)10-19-8-11-3-1-2-4-12(11)9-19/h1-7H,8-10H2,(H2,18,20)
InChIKeyFBKYNYFVSLFUDT-UHFFFAOYSA-N
XLogP2.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64764669
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64765428
[2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorophenyl]methanamine
CID 64769111
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluoroaniline
CID 64769584
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid
CID 63289404
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64764879
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797722
1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide
CID 64763390
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 107455223
4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 64763415
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide
CID 65320854
4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 64763952

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide (CID 64763763) is 2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide is NC(=S)c1ccc(F)cc1CN1Cc2ccccc2C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide?
The InChIKey is FBKYNYFVSLFUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S/c17-14-5-6-15(16(18)20)13(7-14)10-19-8-11-3-1-2-4-12(11)9-19/h1-7H,8-10H2,(H2,18,20).
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide?
2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide has a molecular weight of 286.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 64763763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).