ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate

C16H21ClN2O2S — CID 100583084

IUPACethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cc(NC(=S)NC2CCCCC2)ccc1Cl
InChIInChI=1S/C16H21ClN2O2S/c1-2-21-15(20)13-10-12(8-9-14(13)17)19-16(22)18-11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H2,18,19,22)
InChIKeyAZAILNMSZOUCLI-UHFFFAOYSA-N
MW340.88 g/mol
LogP4.14
Rot. Bonds4

About ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate

ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate (PubChem CID 100583084) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
PubChem CID100583084
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Nameethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cc(NC(=S)NC2CCCCC2)ccc1Cl
InChIInChI=1S/C16H21ClN2O2S/c1-2-21-15(20)13-10-12(8-9-14(13)17)19-16(22)18-11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H2,18,19,22)
InChIKeyAZAILNMSZOUCLI-UHFFFAOYSA-N
XLogP4.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 54.14
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-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770740
ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 47040600
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate
CID 133215221
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate (CID 100583084) is ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate is CCOC(=O)c1cc(NC(=S)NC2CCCCC2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate?
The InChIKey is AZAILNMSZOUCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c1-2-21-15(20)13-10-12(8-9-14(13)17)19-16(22)18-11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H2,18,19,22).
What are the key properties of ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate?
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate has a molecular weight of 340.88 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate is sourced from PubChem (CID 100583084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).