2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate

C20H23N3O2S2 — CID 73323467

IUPAC2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate
SMILESCCSc1ncccc1C(=O)OCCNC(=S)NC1CCc2ccccc21
InChIInChI=1S/C20H23N3O2S2/c1-2-27-18-16(8-5-11-21-18)19(24)25-13-12-22-20(26)23-17-10-9-14-6-3-4-7-15(14)17/h3-8,11,17H,2,9-10,12-13H2,1H3,(H2,22,23,26)
InChIKeyFVYAURKLFQYURW-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.50
Rot. Bonds7

About 2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate

2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate (PubChem CID 73323467) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate
PubChem CID73323467
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate
SMILESCCSc1ncccc1C(=O)OCCNC(=S)NC1CCc2ccccc21
InChIInChI=1S/C20H23N3O2S2/c1-2-27-18-16(8-5-11-21-18)19(24)25-13-12-22-20(26)23-17-10-9-14-6-3-4-7-15(14)17/h3-8,11,17H,2,9-10,12-13H2,1H3,(H2,22,23,26)
InChIKeyFVYAURKLFQYURW-UHFFFAOYSA-N
XLogP3.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate
CID 87629635
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate
CID 16755160
[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 95795756
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765372
1-propyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669343
1-butyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 7744929
1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 23738634
N-(cyclohexylmethyl)-2-ethylsulfanylpyridine-3-carboxamide
CID 142230892
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-ethoxyphenyl)thiourea
CID 3723161
[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate
CID 95795315
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 4-nitrobenzoate
CID 25097967
N-[2-(2,3-dihydro-1H-inden-1-ylamino)-2-oxoethyl]-2-ethoxybenzamide
CID 51273774

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate (CID 73323467) is 2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate is CCSc1ncccc1C(=O)OCCNC(=S)NC1CCc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate?
The InChIKey is FVYAURKLFQYURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-2-27-18-16(8-5-11-21-18)19(24)25-13-12-22-20(26)23-17-10-9-14-6-3-4-7-15(14)17/h3-8,11,17H,2,9-10,12-13H2,1H3,(H2,22,23,26).
What are the key properties of 2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate?
2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate has a molecular weight of 401.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 73323467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).