ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate

C19H28N2O2S — CID 100663642

IUPACethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2CCCCCCC2)c1C
InChIInChI=1S/C19H28N2O2S/c1-3-23-18(22)16-12-9-13-17(14(16)2)21-19(24)20-15-10-7-5-4-6-8-11-15/h9,12-13,15H,3-8,10-11H2,1-2H3,(H2,20,21,24)
InChIKeyRJGOVKODCKLRIB-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.57
Rot. Bonds4

About ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate

ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate (PubChem CID 100663642) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
PubChem CID100663642
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Nameethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2CCCCCCC2)c1C
InChIInChI=1S/C19H28N2O2S/c1-3-23-18(22)16-12-9-13-17(14(16)2)21-19(24)20-15-10-7-5-4-6-8-11-15/h9,12-13,15H,3-8,10-11H2,1-2H3,(H2,20,21,24)
InChIKeyRJGOVKODCKLRIB-UHFFFAOYSA-N
XLogP4.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.57
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

3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid
CID 91687016
ethyl 2-(cycloheptylcarbamoylamino)benzoate
CID 108990696
ethyl 2-(cyclopentylcarbamoylamino)benzoate
CID 110755189
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
CID 100593634
ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate
CID 100770230
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
1-cycloheptyl-3-(2-ethoxyphenyl)thiourea
CID 19650473
ethyl 2-[[2-(cyclohexylcarbamoylamino)acetyl]amino]benzoate
CID 113001757
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate
CID 22101177

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate?
The IUPAC name of ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate (CID 100663642) is ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate.
What is the SMILES notation for ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate?
The canonical SMILES for ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)NC2CCCCCCC2)c1C.
What is the InChIKey of ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate?
The InChIKey is RJGOVKODCKLRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-3-23-18(22)16-12-9-13-17(14(16)2)21-19(24)20-15-10-7-5-4-6-8-11-15/h9,12-13,15H,3-8,10-11H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate?
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate has a molecular weight of 348.51 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate is sourced from PubChem (CID 100663642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).