2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C22H25N5O4S — CID 17110015

IUPAC2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1
InChIInChI=1S/C22H25N5O4S/c1-3-20(28)26-13-11-25(12-14-26)17-9-7-16(8-10-17)23-22(32)24-21(29)18-5-4-6-19(15(18)2)27(30)31/h4-10H,3,11-14H2,1-2H3,(H2,23,24,29,32)
InChIKeyWLULGFORKORDEN-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.09
Rot. Bonds5

About 2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17110015) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID17110015
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1
InChIInChI=1S/C22H25N5O4S/c1-3-20(28)26-13-11-25(12-14-26)17-9-7-16(8-10-17)23-22(32)24-21(29)18-5-4-6-19(15(18)2)27(30)31/h4-10H,3,11-14H2,1-2H3,(H2,23,24,29,32)
InChIKeyWLULGFORKORDEN-UHFFFAOYSA-N
XLogP3.09
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
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

2-methyl-3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318254
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 17116332
4-ethoxy-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 21230245
2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5172948
3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3732443
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 1421551
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
2-methyl-3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358448
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 17334336
2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951924

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 17110015) is 2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1.
What is the InChIKey of 2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is WLULGFORKORDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-3-20(28)26-13-11-25(12-14-26)17-9-7-16(8-10-17)23-22(32)24-21(29)18-5-4-6-19(15(18)2)27(30)31/h4-10H,3,11-14H2,1-2H3,(H2,23,24,29,32).
What are the key properties of 2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 455.54 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17110015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).