2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate

C18H24N2O2S — CID 16755160

IUPAC2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate
SMILESO=C(OCCNC(=S)N[C@H]1CCc2ccccc21)C1CCCC1
InChIInChI=1S/C18H24N2O2S/c21-17(14-6-1-2-7-14)22-12-11-19-18(23)20-16-10-9-13-5-3-4-8-15(13)16/h3-5,8,14,16H,1-2,6-7,9-12H2,(H2,19,20,23)/t16-/m0/s1
InChIKeyUFJCXKJYOHVRJP-INIZCTEOSA-N
MW332.47 g/mol
LogP2.87
Rot. Bonds5

About 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate

2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate (PubChem CID 16755160) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate.

Molecular Properties

Compound Name2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate
PubChem CID16755160
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate
SMILESO=C(OCCNC(=S)N[C@H]1CCc2ccccc21)C1CCCC1
InChIInChI=1S/C18H24N2O2S/c21-17(14-6-1-2-7-14)22-12-11-19-18(23)20-16-10-9-13-5-3-4-8-15(13)16/h3-5,8,14,16H,1-2,6-7,9-12H2,(H2,19,20,23)/t16-/m0/s1
InChIKeyUFJCXKJYOHVRJP-INIZCTEOSA-N
XLogP2.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate
CID 73323467
1-propyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669343
N-(2,3-dihydro-1H-inden-1-yl)cyclobutanecarboxamide
CID 47129715
1-butyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 7744929
1-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 62304428
1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 59355774
1-N-(2-aminoethyl)-1-N'-(2,3-dihydro-1H-inden-1-yl)ethene-1,1-diamine
CID 157035852
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(2-fluoroethyl)urea
CID 24983548
3-amino-N-(2,3-dihydro-1H-inden-1-yl)cyclohexane-1-carboxamide
CID 63042687
1-prop-2-enyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 4997238
N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide
CID 143468037

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate?
The IUPAC name of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate (CID 16755160) is 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate.
What is the SMILES notation for 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate?
The canonical SMILES for 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate is O=C(OCCNC(=S)N[C@H]1CCc2ccccc21)C1CCCC1.
What is the InChIKey of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate?
The InChIKey is UFJCXKJYOHVRJP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O2S/c21-17(14-6-1-2-7-14)22-12-11-19-18(23)20-16-10-9-13-5-3-4-8-15(13)16/h3-5,8,14,16H,1-2,6-7,9-12H2,(H2,19,20,23)/t16-/m0/s1.
What are the key properties of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate?
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate has a molecular weight of 332.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate is sourced from PubChem (CID 16755160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).