N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide

C17H18N4O2S — CID 23908897

IUPACN-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccccc1NC(=S)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18N4O2S/c22-21(23)16-9-5-4-8-15(16)18-17(24)20-12-10-19(11-13-20)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,18,24)
InChIKeyIUQROUWSOLTNSO-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.11
Rot. Bonds3

About N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide

N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide (PubChem CID 23908897) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
PubChem CID23908897
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccccc1NC(=S)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18N4O2S/c22-21(23)16-9-5-4-8-15(16)18-17(24)20-12-10-19(11-13-20)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,18,24)
InChIKeyIUQROUWSOLTNSO-UHFFFAOYSA-N
XLogP3.11
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
CID 4846158
2-nitro-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 17256523
N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide
CID 11002720
N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751
4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid
CID 177332693
N-benzhydryl-4-phenylpiperazine-1-carbothioamide
CID 3837595
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 51167971
N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961515
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 4770827
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide (CID 23908897) is N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide is O=[N+]([O-])c1ccccc1NC(=S)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide?
The InChIKey is IUQROUWSOLTNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-21(23)16-9-5-4-8-15(16)18-17(24)20-12-10-19(11-13-20)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,18,24).
What are the key properties of N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide?
N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide has a molecular weight of 342.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 23908897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).