ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate

C18H20N2O2S — CID 17265637

IUPACethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccccc2CC)c1
InChIInChI=1S/C18H20N2O2S/c1-3-13-8-5-6-11-16(13)20-18(23)19-15-10-7-9-14(12-15)17(21)22-4-2/h5-12H,3-4H2,1-2H3,(H2,19,20,23)
InChIKeyMHUMFRDCCNRBEL-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.23
Rot. Bonds5

About ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate

ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate (PubChem CID 17265637) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
PubChem CID17265637
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Nameethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccccc2CC)c1
InChIInChI=1S/C18H20N2O2S/c1-3-13-8-5-6-11-16(13)20-18(23)19-15-10-7-9-14(12-15)17(21)22-4-2/h5-12H,3-4H2,1-2H3,(H2,19,20,23)
InChIKeyMHUMFRDCCNRBEL-UHFFFAOYSA-N
XLogP4.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
CID 17284846
N-[3-[(2-ethylphenyl)carbamothioylamino]phenyl]acetamide
CID 19678469
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate
CID 3869114
1,3-bis(2-ethylphenyl)thiourea
CID 3034485
methyl 3-[[2-(2-ethylanilino)acetyl]amino]benzoate
CID 109007616

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate (CID 17265637) is ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)Nc2ccccc2CC)c1.
What is the InChIKey of ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate?
The InChIKey is MHUMFRDCCNRBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-3-13-8-5-6-11-16(13)20-18(23)19-15-10-7-9-14(12-15)17(21)22-4-2/h5-12H,3-4H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate?
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate has a molecular weight of 328.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17265637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).