methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate

C17H25N3O2S — CID 100620973

IUPACmethyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCN2CCCCC2)c1
InChIInChI=1S/C17H25N3O2S/c1-22-16(21)14-7-5-8-15(13-14)19-17(23)18-9-6-12-20-10-3-2-4-11-20/h5,7-8,13H,2-4,6,9-12H2,1H3,(H2,18,19,23)
InChIKeyFMRHLKQIFFBACG-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.64
Rot. Bonds6

About methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate

methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate (PubChem CID 100620973) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
PubChem CID100620973
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Namemethyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCN2CCCCC2)c1
InChIInChI=1S/C17H25N3O2S/c1-22-16(21)14-7-5-8-15(13-14)19-17(23)18-9-6-12-20-10-3-2-4-11-20/h5,7-8,13H,2-4,6,9-12H2,1H3,(H2,18,19,23)
InChIKeyFMRHLKQIFFBACG-UHFFFAOYSA-N
XLogP2.64
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.64
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'}

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Related Compounds

methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
CID 100741289
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate
CID 100630725
1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 100616869
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 100740469
methyl 3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 125047844
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate?
The IUPAC name of methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate (CID 100620973) is methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate is COC(=O)c1cccc(NC(=S)NCCCN2CCCCC2)c1.
What is the InChIKey of methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate?
The InChIKey is FMRHLKQIFFBACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-22-16(21)14-7-5-8-15(13-14)19-17(23)18-9-6-12-20-10-3-2-4-11-20/h5,7-8,13H,2-4,6,9-12H2,1H3,(H2,18,19,23).
What are the key properties of methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate?
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate has a molecular weight of 335.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate is sourced from PubChem (CID 100620973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).