methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate

C21H24ClN3O2S — CID 100623885

IUPACmethyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCc2ccc(N3CCCCC3)cc2)ccc1Cl
InChIInChI=1S/C21H24ClN3O2S/c1-27-20(26)18-13-16(7-10-19(18)22)24-21(28)23-14-15-5-8-17(9-6-15)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3,(H2,23,24,28)
InChIKeyVJSOFKUESFIABS-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.60
Rot. Bonds5

About methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate

methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate (PubChem CID 100623885) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
PubChem CID100623885
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Namemethyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCc2ccc(N3CCCCC3)cc2)ccc1Cl
InChIInChI=1S/C21H24ClN3O2S/c1-27-20(26)18-13-16(7-10-19(18)22)24-21(28)23-14-15-5-8-17(9-6-15)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3,(H2,23,24,28)
InChIKeyVJSOFKUESFIABS-UHFFFAOYSA-N
XLogP4.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-5-[[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100725722
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623987
N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
CID 100624395
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
CID 100749245
ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
CID 100749129
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100627186
N-[(4-chlorophenyl)methyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108507754
methyl 2-chloro-5-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethylcarbamothioylamino]benzoate
CID 133155064

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate (CID 100623885) is methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate is COC(=O)c1cc(NC(=S)NCc2ccc(N3CCCCC3)cc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate?
The InChIKey is VJSOFKUESFIABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-27-20(26)18-13-16(7-10-19(18)22)24-21(28)23-14-15-5-8-17(9-6-15)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3,(H2,23,24,28).
What are the key properties of methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate?
methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate has a molecular weight of 417.96 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100623885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).