2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid

C21H22N4O5S — CID 17103439

IUPAC2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1c(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cccc1C(=O)O
InChIInChI=1S/C21H22N4O5S/c1-13-15(20(27)28)6-5-7-16(13)22-21(31)23-19(26)14-8-9-17(18(12-14)25(29)30)24-10-3-2-4-11-24/h5-9,12H,2-4,10-11H2,1H3,(H,27,28)(H2,22,23,26,31)
InChIKeyDEGAGBPNKMRYSE-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.72
Rot. Bonds5

About 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid

2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 17103439) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID17103439
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1c(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cccc1C(=O)O
InChIInChI=1S/C21H22N4O5S/c1-13-15(20(27)28)6-5-7-16(13)22-21(31)23-19(26)14-8-9-17(18(12-14)25(29)30)24-10-3-2-4-11-24/h5-9,12H,2-4,10-11H2,1H3,(H,27,28)(H2,22,23,26,31)
InChIKeyDEGAGBPNKMRYSE-UHFFFAOYSA-N
XLogP3.72
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114083
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
N-[(2-chloro-3-pyridinyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17018388
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314715
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103415
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 22776618
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid (CID 17103439) is 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid is Cc1c(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is DEGAGBPNKMRYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-13-15(20(27)28)6-5-7-16(13)22-21(31)23-19(26)14-8-9-17(18(12-14)25(29)30)24-10-3-2-4-11-24/h5-9,12H,2-4,10-11H2,1H3,(H,27,28)(H2,22,23,26,31).
What are the key properties of 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid?
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 442.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 17103439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).