ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate

C24H30N2O3S — CID 100770396

IUPACethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2(c3ccc(OCC)cc3)CCCC2)c(C)c1
InChIInChI=1S/C24H30N2O3S/c1-4-28-20-11-9-19(10-12-20)24(14-6-7-15-24)26-23(30)25-21-13-8-18(16-17(21)3)22(27)29-5-2/h8-13,16H,4-7,14-15H2,1-3H3,(H2,25,26,30)
InChIKeyGJEHEETYRZGSOB-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.33
Rot. Bonds7

About ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate

ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate (PubChem CID 100770396) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate
PubChem CID100770396
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Nameethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2(c3ccc(OCC)cc3)CCCC2)c(C)c1
InChIInChI=1S/C24H30N2O3S/c1-4-28-20-11-9-19(10-12-20)24(14-6-7-15-24)26-23(30)25-21-13-8-18(16-17(21)3)22(27)29-5-2/h8-13,16H,4-7,14-15H2,1-3H3,(H2,25,26,30)
InChIKeyGJEHEETYRZGSOB-UHFFFAOYSA-N
XLogP5.33
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate
CID 100769038
ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate
CID 133217099
1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
CID 100768099
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252
ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100762427
1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100769861
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100768743
ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 4-[1-(2,4-dimethylphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215392
1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766554
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate (CID 100770396) is ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=S)NC2(c3ccc(OCC)cc3)CCCC2)c(C)c1.
What is the InChIKey of ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate?
The InChIKey is GJEHEETYRZGSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-4-28-20-11-9-19(10-12-20)24(14-6-7-15-24)26-23(30)25-21-13-8-18(16-17(21)3)22(27)29-5-2/h8-13,16H,4-7,14-15H2,1-3H3,(H2,25,26,30).
What are the key properties of ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate?
ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate has a molecular weight of 426.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate is sourced from PubChem (CID 100770396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).