ethyl 4-(cyclododecylcarbamothioylamino)benzoate

C22H34N2O2S — CID 19652499

IUPACethyl 4-(cyclododecylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2CCCCCCCCCCC2)cc1
InChIInChI=1S/C22H34N2O2S/c1-2-26-21(25)18-14-16-20(17-15-18)24-22(27)23-19-12-10-8-6-4-3-5-7-9-11-13-19/h14-17,19H,2-13H2,1H3,(H2,23,24,27)
InChIKeyAYYWFZOOAFKQMO-UHFFFAOYSA-N
MW390.59 g/mol
LogP5.82
Rot. Bonds4

About ethyl 4-(cyclododecylcarbamothioylamino)benzoate

ethyl 4-(cyclododecylcarbamothioylamino)benzoate (PubChem CID 19652499) has the molecular formula C22H34N2O2S and a molecular weight of 390.59 g/mol. Its IUPAC name is ethyl 4-(cyclododecylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(cyclododecylcarbamothioylamino)benzoate
PubChem CID19652499
Molecular FormulaC22H34N2O2S
Molecular Weight390.59 g/mol
Exact Mass390.23
IUPAC Nameethyl 4-(cyclododecylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2CCCCCCCCCCC2)cc1
InChIInChI=1S/C22H34N2O2S/c1-2-26-21(25)18-14-16-20(17-15-18)24-22(27)23-19-12-10-8-6-4-3-5-7-9-11-13-19/h14-17,19H,2-13H2,1H3,(H2,23,24,27)
InChIKeyAYYWFZOOAFKQMO-UHFFFAOYSA-N
XLogP5.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 55.82
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 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
ethyl 4-[[2-(cyclopentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109132150
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
butyl 4-(cyclohexylcarbamoylamino)benzoate
CID 5108905
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
CID 8624627
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103
methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate
CID 943661

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclododecylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(cyclododecylcarbamothioylamino)benzoate (CID 19652499) is ethyl 4-(cyclododecylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(cyclododecylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(cyclododecylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NC2CCCCCCCCCCC2)cc1.
What is the InChIKey of ethyl 4-(cyclododecylcarbamothioylamino)benzoate?
The InChIKey is AYYWFZOOAFKQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2S/c1-2-26-21(25)18-14-16-20(17-15-18)24-22(27)23-19-12-10-8-6-4-3-5-7-9-11-13-19/h14-17,19H,2-13H2,1H3,(H2,23,24,27).
What are the key properties of ethyl 4-(cyclododecylcarbamothioylamino)benzoate?
ethyl 4-(cyclododecylcarbamothioylamino)benzoate has a molecular weight of 390.59 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclododecylcarbamothioylamino)benzoate is sourced from PubChem (CID 19652499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).