4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

C19H20N4O3S — CID 1305458

IUPAC4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13-8-9-14(12-17(13)23(25)26)18(24)21-19(27)20-15-6-2-3-7-16(15)22-10-4-5-11-22/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,20,21,24,27)
InChIKeyMLSAFQICLFGUTE-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.63
Rot. Bonds4

About 4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 1305458) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID1305458
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13-8-9-14(12-17(13)23(25)26)18(24)21-19(27)20-15-6-2-3-7-16(15)22-10-4-5-11-22/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,20,21,24,27)
InChIKeyMLSAFQICLFGUTE-UHFFFAOYSA-N
XLogP3.63
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide 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

3-nitro-N-(1-pyrrolidinylcarbonothioyl)benzamide
CID 805432
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257
2-methyl-N-({[2-(1-pyrrolidinyl)phenyl]amino}carbonothioyl)benzamide
CID 888832
3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906243
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(3-nitro-benzoyl)-thiourea
CID 3072949
N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2787512
4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 888800
2-nitro-N-({[4-(1-pyrrolidinyl)phenyl]amino}carbonothioyl)benzamide
CID 1276206
N-{[4-(2,5-dimethylphenyl)piperazin-1-yl]carbonothioyl}-4-methylbenzamide
CID 1299997
4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1304063
3-methyl-4-nitro-N-{[2-(pyrrolidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1308454

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 1305458) is 4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is MLSAFQICLFGUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-8-9-14(12-17(13)23(25)26)18(24)21-19(27)20-15-6-2-3-7-16(15)22-10-4-5-11-22/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,20,21,24,27).
What are the key properties of 4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 384.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1305458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).