methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate

C17H24ClN3O2S — CID 100620923

IUPACmethyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCN2CCCCC2)ccc1Cl
InChIInChI=1S/C17H24ClN3O2S/c1-23-16(22)14-12-13(6-7-15(14)18)20-17(24)19-8-5-11-21-9-3-2-4-10-21/h6-7,12H,2-5,8-11H2,1H3,(H2,19,20,24)
InChIKeyPPXJZCBWJXWJIW-UHFFFAOYSA-N
MW369.92 g/mol
LogP3.29
Rot. Bonds6

About methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate

methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate (PubChem CID 100620923) has the molecular formula C17H24ClN3O2S and a molecular weight of 369.92 g/mol. Its IUPAC name is methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
PubChem CID100620923
Molecular FormulaC17H24ClN3O2S
Molecular Weight369.92 g/mol
Exact Mass369.13
IUPAC Namemethyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCN2CCCCC2)ccc1Cl
InChIInChI=1S/C17H24ClN3O2S/c1-23-16(22)14-12-13(6-7-15(14)18)20-17(24)19-8-5-11-21-9-3-2-4-10-21/h6-7,12H,2-5,8-11H2,1H3,(H2,19,20,24)
InChIKeyPPXJZCBWJXWJIW-UHFFFAOYSA-N
XLogP3.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 53.29
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 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate
CID 100630725
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839
methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623885
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216899
ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate
CID 100739477
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 3593529
1-(3-chloro-4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8618840

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate?
The IUPAC name of methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate (CID 100620923) is methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate is COC(=O)c1cc(NC(=S)NCCCN2CCCCC2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate?
The InChIKey is PPXJZCBWJXWJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2S/c1-23-16(22)14-12-13(6-7-15(14)18)20-17(24)19-8-5-11-21-9-3-2-4-10-21/h6-7,12H,2-5,8-11H2,1H3,(H2,19,20,24).
What are the key properties of methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate?
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate has a molecular weight of 369.92 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate is sourced from PubChem (CID 100620923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).