ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate

C18H25ClN2O2S — CID 100770740

IUPACethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)NC2(C(C)C)CCCC2)ccc1Cl
InChIInChI=1S/C18H25ClN2O2S/c1-4-23-16(22)14-11-13(7-8-15(14)19)20-17(24)21-18(12(2)3)9-5-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3,(H2,20,21,24)
InChIKeyNQOVAUXKTHUEBF-UHFFFAOYSA-N
MW368.93 g/mol
LogP4.77
Rot. Bonds5

About ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate

ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate (PubChem CID 100770740) has the molecular formula C18H25ClN2O2S and a molecular weight of 368.93 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
PubChem CID100770740
Molecular FormulaC18H25ClN2O2S
Molecular Weight368.93 g/mol
Exact Mass368.13
IUPAC Nameethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)NC2(C(C)C)CCCC2)ccc1Cl
InChIInChI=1S/C18H25ClN2O2S/c1-4-23-16(22)14-11-13(7-8-15(14)19)20-17(24)21-18(12(2)3)9-5-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3,(H2,20,21,24)
InChIKeyNQOVAUXKTHUEBF-UHFFFAOYSA-N
XLogP4.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 54.77
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-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770772
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770838
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806
ethyl 2-chloro-4-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770883
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155
ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580396
ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate
CID 100731504
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate (CID 100770740) is ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate is CCOC(=O)c1cc(NC(=S)NC2(C(C)C)CCCC2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate?
The InChIKey is NQOVAUXKTHUEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2S/c1-4-23-16(22)14-11-13(7-8-15(14)19)20-17(24)21-18(12(2)3)9-5-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3,(H2,20,21,24).
What are the key properties of ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate?
ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate has a molecular weight of 368.93 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate is sourced from PubChem (CID 100770740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).