ethyl 4-(phenylcarbamothioylamino)benzoate

C16H16N2O2S — CID 832843

IUPACethyl 4-(phenylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H16N2O2S/c1-2-20-15(19)12-8-10-14(11-9-12)18-16(21)17-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H2,17,18,21)
InChIKeyFUBMAKIAKSVODK-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.67
Rot. Bonds4

About ethyl 4-(phenylcarbamothioylamino)benzoate

ethyl 4-(phenylcarbamothioylamino)benzoate (PubChem CID 832843) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 4-(phenylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(phenylcarbamothioylamino)benzoate
PubChem CID832843
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Nameethyl 4-(phenylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H16N2O2S/c1-2-20-15(19)12-8-10-14(11-9-12)18-16(21)17-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H2,17,18,21)
InChIKeyFUBMAKIAKSVODK-UHFFFAOYSA-N
XLogP3.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.67
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

Trimethylene glycol di-p-aminobenzoate
CID 93312
Ethyl 4-(benzoylamino)benzoate
CID 12914
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Ethyl 4-(3-benzoylthioureido)benzoate
CID 708478
Methyl 3-(methylcarbamothioylamino)benzoate
CID 727229
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
P-(butylamino)benzoic acid-2-(diethylamino)ethyl ester
CID 4651
Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-
CID 701031
4-(4-Ethoxycarbonylphenyl)-3-thiosemicarbazide
CID 2823865
Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
4-Thioureidobenzoic acid
CID 736216

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(phenylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(phenylcarbamothioylamino)benzoate (CID 832843) is ethyl 4-(phenylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(phenylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(phenylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of ethyl 4-(phenylcarbamothioylamino)benzoate?
The InChIKey is FUBMAKIAKSVODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-2-20-15(19)12-8-10-14(11-9-12)18-16(21)17-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H2,17,18,21).
What are the key properties of ethyl 4-(phenylcarbamothioylamino)benzoate?
ethyl 4-(phenylcarbamothioylamino)benzoate has a molecular weight of 300.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(phenylcarbamothioylamino)benzoate is sourced from PubChem (CID 832843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).