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

C19H20N4O3S — CID 1308454

IUPAC3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13-12-14(8-9-16(13)23(25)26)18(24)21-19(27)20-15-6-2-3-7-17(15)22-10-4-5-11-22/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,20,21,24,27)
InChIKeyGFMCQBPQKHGFRW-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.63
Rot. Bonds4

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

3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 1308454) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID1308454
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13-12-14(8-9-16(13)23(25)26)18(24)21-19(27)20-15-6-2-3-7-17(15)22-10-4-5-11-22/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,20,21,24,27)
InChIKeyGFMCQBPQKHGFRW-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'}

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Related Compounds

N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257
3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906243
N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2787512
2-nitro-N-({[4-(1-pyrrolidinyl)phenyl]amino}carbonothioyl)benzamide
CID 1276206
4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1304063
4-methyl-3-nitro-N-{[2-(pyrrolidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1305458
2-methyl-3-nitro-N-{[2-(pyrrolidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1308688
3-methyl-N-{[2-(morpholin-4-yl)phenyl]carbamothioyl}-4-nitrobenzamide
CID 1313016
N-({[4-(acetylamino)phenyl]amino}carbonothioyl)-3-methyl-4-nitrobenzamide
CID 3852949
4-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide
CID 4341495
2-[3-Benzoyl-1-(4-nitro-benzyl)-thioureido]-N-hydroxy-acetamide
CID 10643973
2-[3-Benzoyl-1-(2-nitro-benzyl)-thioureido]-N-hydroxy-propionamide
CID 44312054

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 1308454) is 3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is Cc1cc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is GFMCQBPQKHGFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-12-14(8-9-16(13)23(25)26)18(24)21-19(27)20-15-6-2-3-7-17(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 3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
3-methyl-4-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 3-methyl-4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1308454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).