methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate

C15H19N3O3S — CID 972662

IUPACmethyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C15H19N3O3S/c1-21-14(20)11-2-4-12(5-3-11)17-15(22)18-8-6-10(7-9-18)13(16)19/h2-5,10H,6-9H2,1H3,(H2,16,19)(H,17,22)
InChIKeyCJIZCXLRPUKRBJ-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.37
Rot. Bonds3

About methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate

methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate (PubChem CID 972662) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate
PubChem CID972662
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Namemethyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C15H19N3O3S/c1-21-14(20)11-2-4-12(5-3-11)17-15(22)18-8-6-10(7-9-18)13(16)19/h2-5,10H,6-9H2,1H3,(H2,16,19)(H,17,22)
InChIKeyCJIZCXLRPUKRBJ-UHFFFAOYSA-N
XLogP1.37
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate (CID 972662) is methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate is COC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate?
The InChIKey is CJIZCXLRPUKRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-21-14(20)11-2-4-12(5-3-11)17-15(22)18-8-6-10(7-9-18)13(16)19/h2-5,10H,6-9H2,1H3,(H2,16,19)(H,17,22).
What are the key properties of methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate?
methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate has a molecular weight of 321.40 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-carbamoylpiperidine-1-carbothioyl)amino]benzoate is sourced from PubChem (CID 972662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).