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

C19H20N2O2S — CID 3869114

IUPACethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2Cc3ccccc3C2)c1
InChIInChI=1S/C19H20N2O2S/c1-2-23-18(22)15-8-5-9-16(12-15)20-19(24)21-17-10-13-6-3-4-7-14(13)11-17/h3-9,12,17H,2,10-11H2,1H3,(H2,20,21,24)
InChIKeyVSTSVPBGBSDZSO-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.32
Rot. Bonds4

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

ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate (PubChem CID 3869114) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate
PubChem CID3869114
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Nameethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2Cc3ccccc3C2)c1
InChIInChI=1S/C19H20N2O2S/c1-2-23-18(22)15-8-5-9-16(12-15)20-19(24)21-17-10-13-6-3-4-7-14(13)11-17/h3-9,12,17H,2,10-11H2,1H3,(H2,20,21,24)
InChIKeyVSTSVPBGBSDZSO-UHFFFAOYSA-N
XLogP3.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 100593596
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
CID 17284846
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate
CID 87613405
ethyl 3-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 61260799
ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
CID 134041128
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate (CID 3869114) is ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate is CCOC(=O)c1cccc(NC(=S)NC2Cc3ccccc3C2)c1.
What is the InChIKey of ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate?
The InChIKey is VSTSVPBGBSDZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-2-23-18(22)15-8-5-9-16(12-15)20-19(24)21-17-10-13-6-3-4-7-14(13)11-17/h3-9,12,17H,2,10-11H2,1H3,(H2,20,21,24).
What are the key properties of ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate?
ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate has a molecular weight of 340.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 3869114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).