3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione

C19H24FNOS — CID 143612842

IUPAC3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione
SMILESC=C(NC1CCc2c(F)cccc21)C(=S)CC1(CO)CCCC1
InChIInChI=1S/C19H24FNOS/c1-13(18(23)11-19(12-22)9-2-3-10-19)21-17-8-7-14-15(17)5-4-6-16(14)20/h4-6,17,21-22H,1-3,7-12H2
InChIKeyMHJVAJDVQOIVQF-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.23
Rot. Bonds6

About 3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione

3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione (PubChem CID 143612842) has the molecular formula C19H24FNOS and a molecular weight of 333.47 g/mol. Its IUPAC name is 3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione.

Molecular Properties

Compound Name3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione
PubChem CID143612842
Molecular FormulaC19H24FNOS
Molecular Weight333.47 g/mol
Exact Mass333.16
IUPAC Name3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione
SMILESC=C(NC1CCc2c(F)cccc21)C(=S)CC1(CO)CCCC1
InChIInChI=1S/C19H24FNOS/c1-13(18(23)11-19(12-22)9-2-3-10-19)21-17-8-7-14-15(17)5-4-6-16(14)20/h4-6,17,21-22H,1-3,7-12H2
InChIKeyMHJVAJDVQOIVQF-UHFFFAOYSA-N
XLogP4.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea
CID 59202326
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111505240
N-[(1-ethylcyclopropyl)methyl]-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 113251346
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975454
(2R)-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propan-1-ol
CID 114987002
(2S)-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-phenylethanol
CID 103784055
N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)pyridine-2-carboxamide
CID 47380307
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-methylcyclohexyl)urea
CID 86838302
N-cyclooctyl-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 83065945
N-[(2R)-4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 95771818
(2R)-2-amino-N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)propanamide
CID 119302149
N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide
CID 119302147

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione?
The IUPAC name of 3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione (CID 143612842) is 3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione.
What is the SMILES notation for 3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione?
The canonical SMILES for 3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione is C=C(NC1CCc2c(F)cccc21)C(=S)CC1(CO)CCCC1.
What is the InChIKey of 3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione?
The InChIKey is MHJVAJDVQOIVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNOS/c1-13(18(23)11-19(12-22)9-2-3-10-19)21-17-8-7-14-15(17)5-4-6-16(14)20/h4-6,17,21-22H,1-3,7-12H2.
What are the key properties of 3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione?
3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione has a molecular weight of 333.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione is sourced from PubChem (CID 143612842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).