ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate

C16H20N2O3S — CID 934661

IUPACethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-21-15(20)12-7-9-13(10-8-12)17-16(22)18-14(19)11-5-3-4-6-11/h7-11H,2-6H2,1H3,(H2,17,18,19,22)
InChIKeyQVBUVVUISQWGIL-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.87
Rot. Bonds4

About ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate

ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate (PubChem CID 934661) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate
PubChem CID934661
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-21-15(20)12-7-9-13(10-8-12)17-16(22)18-14(19)11-5-3-4-6-11/h7-11H,2-6H2,1H3,(H2,17,18,19,22)
InChIKeyQVBUVVUISQWGIL-UHFFFAOYSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(benzoylamino)benzoate
CID 12914
Ethyl 4-(3-benzoylthioureido)benzoate
CID 708478
4-(4-Ethoxycarbonylphenyl)-3-thiosemicarbazide
CID 2823865
4-Thioureidobenzoic acid
CID 736216
Ethyl 4-({[(2-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate
CID 881603
Butyl 4-acetamidobenzoate
CID 2298826
Methyl 2-({[(4-methylbenzoyl)amino]carbonothioyl}amino)benzoate
CID 881867
Methyl 3-thioureidobenzoate
CID 726316
4-(3-Cinnamoyl-2-thioureido)benzoic acid
CID 960740
Ethyl 4-[(6-tert-butyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)amino]benzoate
CID 135410639
Ethyl 4-(2,4-dichlorobenzoylthioureido)benzoate
CID 989852
Methyl 4-{[(4-methylpiperazinyl)thioxomethyl]amino}benzoate
CID 726377

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate (CID 934661) is ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1.
What is the InChIKey of ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate?
The InChIKey is QVBUVVUISQWGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-21-15(20)12-7-9-13(10-8-12)17-16(22)18-14(19)11-5-3-4-6-11/h7-11H,2-6H2,1H3,(H2,17,18,19,22).
What are the key properties of ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate?
ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate has a molecular weight of 320.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate is sourced from PubChem (CID 934661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).