4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid

C20H20N4O5S — CID 28688268

IUPAC4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1
InChIInChI=1S/C20H20N4O5S/c25-18(22-20(30)21-14-6-4-13(5-7-14)19(26)27)16-12-15(24(28)29)8-9-17(16)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,26,27)(H2,21,22,25,30)
InChIKeyLNGBPFIBZRFXSX-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.41
Rot. Bonds5

About 4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid

4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28688268) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID28688268
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1
InChIInChI=1S/C20H20N4O5S/c25-18(22-20(30)21-14-6-4-13(5-7-14)19(26)27)16-12-15(24(28)29)8-9-17(16)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,26,27)(H2,21,22,25,30)
InChIKeyLNGBPFIBZRFXSX-UHFFFAOYSA-N
XLogP3.41
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4505821
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide
CID 43914494
3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid
CID 28688294
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 28688283
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 43913870
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid (CID 28688268) is 4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1.
What is the InChIKey of 4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is LNGBPFIBZRFXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c25-18(22-20(30)21-14-6-4-13(5-7-14)19(26)27)16-12-15(24(28)29)8-9-17(16)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,26,27)(H2,21,22,25,30).
What are the key properties of 4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid?
4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 428.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28688268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).