methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate

C17H24N2O3S — CID 100700651

IUPACmethyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCOC2CCCC2)c1
InChIInChI=1S/C17H24N2O3S/c1-21-16(20)13-6-4-7-14(12-13)19-17(23)18-10-5-11-22-15-8-2-3-9-15/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H2,18,19,23)
InChIKeySJJYWQHWYJUBKD-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.11
Rot. Bonds7

About methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate

methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate (PubChem CID 100700651) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
PubChem CID100700651
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Namemethyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCOC2CCCC2)c1
InChIInChI=1S/C17H24N2O3S/c1-21-16(20)13-6-4-7-14(12-13)19-17(23)18-10-5-11-22-15-8-2-3-9-15/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H2,18,19,23)
InChIKeySJJYWQHWYJUBKD-UHFFFAOYSA-N
XLogP3.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-cyclohexyloxypropyl)-3-(3-methoxyphenyl)thiourea
CID 92541834
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 92541837
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 92541839
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
1-(3-cyclohexyloxypropyl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55697566
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 100699692
1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea
CID 100701010
methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
CID 100741289
methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate
CID 100702870

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate?
The IUPAC name of methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate (CID 100700651) is methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate is COC(=O)c1cccc(NC(=S)NCCCOC2CCCC2)c1.
What is the InChIKey of methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate?
The InChIKey is SJJYWQHWYJUBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-21-16(20)13-6-4-7-14(12-13)19-17(23)18-10-5-11-22-15-8-2-3-9-15/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H2,18,19,23).
What are the key properties of methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate?
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate has a molecular weight of 336.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate is sourced from PubChem (CID 100700651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).