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

C21H21FN2O2S — CID 72529825

IUPAC2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCCNC(=S)NC1CCc2c(F)cccc21
InChIInChI=1S/C21H21FN2O2S/c22-18-8-4-7-17-16(18)10-11-19(17)24-21(27)23-13-14-26-20(25)12-9-15-5-2-1-3-6-15/h1-9,12,19H,10-11,13-14H2,(H2,23,24,27)
InChIKeyHLOCZGRPCKUJRN-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.53
Rot. Bonds6

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

2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate (PubChem CID 72529825) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate
PubChem CID72529825
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCCNC(=S)NC1CCc2c(F)cccc21
InChIInChI=1S/C21H21FN2O2S/c22-18-8-4-7-17-16(18)10-11-19(17)24-21(27)23-13-14-26-20(25)12-9-15-5-2-1-3-6-15/h1-9,12,19H,10-11,13-14H2,(H2,23,24,27)
InChIKeyHLOCZGRPCKUJRN-UHFFFAOYSA-N
XLogP3.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate
CID 25097967
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate
CID 25098511
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethyl carbamate
CID 83209258
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate
CID 16755160
2-(prop-2-enoylamino)ethyl 3-phenylprop-2-enoate
CID 172634996
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
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975454
(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)-2-(2-methoxyethoxy)benzamide
CID 86833068
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
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate?
The IUPAC name of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate (CID 72529825) is 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate.
What is the SMILES notation for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate?
The canonical SMILES for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)OCCNC(=S)NC1CCc2c(F)cccc21.
What is the InChIKey of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate?
The InChIKey is HLOCZGRPCKUJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c22-18-8-4-7-17-16(18)10-11-19(17)24-21(27)23-13-14-26-20(25)12-9-15-5-2-1-3-6-15/h1-9,12,19H,10-11,13-14H2,(H2,23,24,27).
What are the key properties of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate?
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate has a molecular weight of 384.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate is sourced from PubChem (CID 72529825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).