N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide

C26H27N5O3S — CID 17116356

IUPACN-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H27N5O3S/c1-19-7-8-21(17-24(19)31(33)34)25(32)28-26(35)27-22-9-11-23(12-10-22)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18H2,1H3,(H2,27,28,32,35)
InChIKeyUZZOISMTWWTZTQ-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.35
Rot. Bonds6

About N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide

N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 17116356) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID17116356
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H27N5O3S/c1-19-7-8-21(17-24(19)31(33)34)25(32)28-26(35)27-22-9-11-23(12-10-22)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18H2,1H3,(H2,27,28,32,35)
InChIKeyUZZOISMTWWTZTQ-UHFFFAOYSA-N
XLogP4.35
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.35
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

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17115937
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 17318148
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17318084
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17116424
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4501583
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide
CID 17111905

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (CID 17116356) is N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is UZZOISMTWWTZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-19-7-8-21(17-24(19)31(33)34)25(32)28-26(35)27-22-9-11-23(12-10-22)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18H2,1H3,(H2,27,28,32,35).
What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 489.60 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 17116356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).