ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate

C18H25ClN2O2S — CID 100663722

IUPACethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2CCCCCCC2)cc1Cl
InChIInChI=1S/C18H25ClN2O2S/c1-2-23-17(22)15-11-10-14(12-16(15)19)21-18(24)20-13-8-6-4-3-5-7-9-13/h10-13H,2-9H2,1H3,(H2,20,21,24)
InChIKeyNEFKMKASMAENKR-UHFFFAOYSA-N
MW368.93 g/mol
LogP4.92
Rot. Bonds4

About ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate

ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate (PubChem CID 100663722) has the molecular formula C18H25ClN2O2S and a molecular weight of 368.93 g/mol. Its IUPAC name is ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
PubChem CID100663722
Molecular FormulaC18H25ClN2O2S
Molecular Weight368.93 g/mol
Exact Mass368.13
IUPAC Nameethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2CCCCCCC2)cc1Cl
InChIInChI=1S/C18H25ClN2O2S/c1-2-23-17(22)15-11-10-14(12-16(15)19)21-18(24)20-13-8-6-4-3-5-7-9-13/h10-13H,2-9H2,1H3,(H2,20,21,24)
InChIKeyNEFKMKASMAENKR-UHFFFAOYSA-N
XLogP4.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 54.92
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 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate
CID 133215221
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770838
ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297
ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate
CID 100739477
ethyl 2-chloro-4-[1-(2-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133217048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate (CID 100663722) is ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NC2CCCCCCC2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate?
The InChIKey is NEFKMKASMAENKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2S/c1-2-23-17(22)15-11-10-14(12-16(15)19)21-18(24)20-13-8-6-4-3-5-7-9-13/h10-13H,2-9H2,1H3,(H2,20,21,24).
What are the key properties of ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate?
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate has a molecular weight of 368.93 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate is sourced from PubChem (CID 100663722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).