2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate

C19H18FN3O4S — CID 25097967

IUPAC2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate
SMILESO=C(OCCNC(=S)NC1CCc2c(F)cccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18FN3O4S/c20-16-3-1-2-15-14(16)8-9-17(15)22-19(28)21-10-11-27-18(24)12-4-6-13(7-5-12)23(25)26/h1-7,17H,8-11H2,(H2,21,22,28)
InChIKeyUTJHOXSXHOKSRS-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.04
Rot. Bonds6

About 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate

2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate (PubChem CID 25097967) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate
PubChem CID25097967
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Name2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate
SMILESO=C(OCCNC(=S)NC1CCc2c(F)cccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18FN3O4S/c20-16-3-1-2-15-14(16)8-9-17(15)22-19(28)21-10-11-27-18(24)12-4-6-13(7-5-12)23(25)26/h1-7,17H,8-11H2,(H2,21,22,28)
InChIKeyUTJHOXSXHOKSRS-UHFFFAOYSA-N
XLogP3.04
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-nitrophenyl)-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 83067494
2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate
CID 122714516
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate
CID 87629635
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea
CID 59202326
4-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-3-nitrophenol
CID 83065641
[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate
CID 7054309
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)pyridine-2-carboxamide
CID 47380307
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
2-cyanoethyl 4-nitrobenzoate
CID 71397538
N-[(2R)-4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 95771818
1-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-3-methoxypropan-2-ol
CID 81338280

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate (CID 25097967) is 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate is O=C(OCCNC(=S)NC1CCc2c(F)cccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate?
The InChIKey is UTJHOXSXHOKSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c20-16-3-1-2-15-14(16)8-9-17(15)22-19(28)21-10-11-27-18(24)12-4-6-13(7-5-12)23(25)26/h1-7,17H,8-11H2,(H2,21,22,28).
What are the key properties of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate?
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate has a molecular weight of 403.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate is sourced from PubChem (CID 25097967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).