3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide

C19H20N4O3S — CID 2906243

IUPAC3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H20N4O3S/c1-14-3-2-4-15(13-14)18(24)20-19(27)22-11-9-21(10-12-22)16-5-7-17(8-6-16)23(25)26/h2-8,13H,9-12H2,1H3,(H,20,24,27)
InChIKeyGTBALORBKZQQKY-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.74
Rot. Bonds3

About 3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide

3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 2906243) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID2906243
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H20N4O3S/c1-14-3-2-4-15(13-14)18(24)20-19(27)22-11-9-21(10-12-22)16-5-7-17(8-6-16)23(25)26/h2-8,13H,9-12H2,1H3,(H,20,24,27)
InChIKeyGTBALORBKZQQKY-UHFFFAOYSA-N
XLogP2.74
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 991048
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257
N-{[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl}naphthalene-1-carboxamide
CID 3837504
4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906396
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
N-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-4-nitrobenzamide
CID 2908341
N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide
CID 2966170
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(3-nitro-benzoyl)-thiourea
CID 3072949

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 2906243) is 3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is Cc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is GTBALORBKZQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-14-3-2-4-15(13-14)18(24)20-19(27)22-11-9-21(10-12-22)16-5-7-17(8-6-16)23(25)26/h2-8,13H,9-12H2,1H3,(H,20,24,27).
What are the key properties of 3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 384.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2906243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).