methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate

C21H24N2O3S — CID 100769976

IUPACmethyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC2(c3ccc(OC)cc3)CCCC2)c1
InChIInChI=1S/C21H24N2O3S/c1-25-18-10-8-16(9-11-18)21(12-3-4-13-21)23-20(27)22-17-7-5-6-15(14-17)19(24)26-2/h5-11,14H,3-4,12-13H2,1-2H3,(H2,22,23,27)
InChIKeyPKZJUYNKFDAAAE-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.24
Rot. Bonds5

About methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate

methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate (PubChem CID 100769976) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate
PubChem CID100769976
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Namemethyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC2(c3ccc(OC)cc3)CCCC2)c1
InChIInChI=1S/C21H24N2O3S/c1-25-18-10-8-16(9-11-18)21(12-3-4-13-21)23-20(27)22-17-7-5-6-15(14-17)19(24)26-2/h5-11,14H,3-4,12-13H2,1-2H3,(H2,22,23,27)
InChIKeyPKZJUYNKFDAAAE-UHFFFAOYSA-N
XLogP4.24
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.24
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-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate
CID 100769997
1-(3-acetylphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]urea
CID 52858727
1-(4-methoxyphenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100766125
1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100766059
1-[1-(4-methoxyphenyl)cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771647
1-(4-ethylphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766912
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100765643
1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea
CID 100766167
1-(3-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
1-(3-bromophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]urea
CID 113215717
1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
CID 100768099
methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate (CID 100769976) is methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NC2(c3ccc(OC)cc3)CCCC2)c1.
What is the InChIKey of methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate?
The InChIKey is PKZJUYNKFDAAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-25-18-10-8-16(9-11-18)21(12-3-4-13-21)23-20(27)22-17-7-5-6-15(14-17)19(24)26-2/h5-11,14H,3-4,12-13H2,1-2H3,(H2,22,23,27).
What are the key properties of methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate?
methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate has a molecular weight of 384.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100769976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).