methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate

C23H28N2O3S — CID 100769038

IUPACmethyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOc1ccc(C2(NC(=S)Nc3cccc(C(=O)OC)c3C)CCCC2)cc1
InChIInChI=1S/C23H28N2O3S/c1-4-28-18-12-10-17(11-13-18)23(14-5-6-15-23)25-22(29)24-20-9-7-8-19(16(20)2)21(26)27-3/h7-13H,4-6,14-15H2,1-3H3,(H2,24,25,29)
InChIKeyMJMXVCQCGDZBFR-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.94
Rot. Bonds6

About methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate

methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate (PubChem CID 100769038) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate
PubChem CID100769038
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Namemethyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOc1ccc(C2(NC(=S)Nc3cccc(C(=O)OC)c3C)CCCC2)cc1
InChIInChI=1S/C23H28N2O3S/c1-4-28-18-12-10-17(11-13-18)23(14-5-6-15-23)25-22(29)24-20-9-7-8-19(16(20)2)21(26)27-3/h7-13H,4-6,14-15H2,1-3H3,(H2,24,25,29)
InChIKeyMJMXVCQCGDZBFR-UHFFFAOYSA-N
XLogP4.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.94
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-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100769087
ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate
CID 100770396
1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
CID 100768099
1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100769861
methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate
CID 894262
ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate
CID 100770230
methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate
CID 100769976
methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100708421
methyl 2-methyl-3-[1-(4-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154763
3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507405
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100768743

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate (CID 100769038) is methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate is CCOc1ccc(C2(NC(=S)Nc3cccc(C(=O)OC)c3C)CCCC2)cc1.
What is the InChIKey of methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate?
The InChIKey is MJMXVCQCGDZBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-4-28-18-12-10-17(11-13-18)23(14-5-6-15-23)25-22(29)24-20-9-7-8-19(16(20)2)21(26)27-3/h7-13H,4-6,14-15H2,1-3H3,(H2,24,25,29).
What are the key properties of methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate?
methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate has a molecular weight of 412.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100769038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).