N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide

C25H22ClN5O4S — CID 17317461

IUPACN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22ClN5O4S/c26-19-10-8-17(9-11-19)24(33)30-14-12-29(13-15-30)22-7-2-1-6-21(22)27-25(36)28-23(32)18-4-3-5-20(16-18)31(34)35/h1-11,16H,12-15H2,(H2,27,28,32,36)
InChIKeyVWHDEOYFGBUNCC-UHFFFAOYSA-N
MW524.00 g/mol
LogP4.34
Rot. Bonds5

About N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide

N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 17317461) has the molecular formula C25H22ClN5O4S and a molecular weight of 524.00 g/mol. Its IUPAC name is N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
PubChem CID17317461
Molecular FormulaC25H22ClN5O4S
Molecular Weight524.00 g/mol
Exact Mass523.11
IUPAC NameN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22ClN5O4S/c26-19-10-8-17(9-11-19)24(33)30-14-12-29(13-15-30)22-7-2-1-6-21(22)27-25(36)28-23(32)18-4-3-5-20(16-18)31(34)35/h1-11,16H,12-15H2,(H2,27,28,32,36)
InChIKeyVWHDEOYFGBUNCC-UHFFFAOYSA-N
XLogP4.34
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17317446
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17317457
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 3758937
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317476
3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4936132
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 4262022
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 3506525
N-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17317422
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317802

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide (CID 17317461) is N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is VWHDEOYFGBUNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4S/c26-19-10-8-17(9-11-19)24(33)30-14-12-29(13-15-30)22-7-2-1-6-21(22)27-25(36)28-23(32)18-4-3-5-20(16-18)31(34)35/h1-11,16H,12-15H2,(H2,27,28,32,36).
What are the key properties of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide?
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 524.00 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 17317461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).