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

C18H18N4O3S — CID 3313257

IUPACN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C18H18N4O3S/c23-17(14-4-2-1-3-5-14)19-18(26)21-12-10-20(11-13-21)15-6-8-16(9-7-15)22(24)25/h1-9H,10-13H2,(H,19,23,26)
InChIKeyDHIZZSAMDYNESV-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.43
Rot. Bonds3

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

N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 3313257) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID3313257
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C18H18N4O3S/c23-17(14-4-2-1-3-5-14)19-18(26)21-12-10-20(11-13-21)15-6-8-16(9-7-15)22(24)25/h1-9H,10-13H2,(H,19,23,26)
InChIKeyDHIZZSAMDYNESV-UHFFFAOYSA-N
XLogP2.43
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.43
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-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 766939
N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
N-((4-(Dimethylamino)phenyl)carbamothioyl)benzenecarboximidic acid
CID 766937
N-(azepan-1-ylcarbonothioyl)-3-nitrobenzamide
CID 916838
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 991048
2-(4-(4-Nitrophenyl)piperazin-1-yl)-1-phenylethanone
CID 2890514
N-(1,2,3,4-tetrahydroquinoline-1-carbonothioyl)benzamide
CID 728720
3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906243

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 3313257) is N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1.
What is the InChIKey of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is DHIZZSAMDYNESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c23-17(14-4-2-1-3-5-14)19-18(26)21-12-10-20(11-13-21)15-6-8-16(9-7-15)22(24)25/h1-9H,10-13H2,(H,19,23,26).
What are the key properties of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 370.43 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 3313257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).