N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide

C17H17N5O4S — CID 3463932

IUPACN,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C17H17N5O4S/c23-21(24)15-3-1-13(2-4-15)18-17(27)20-11-9-19(10-12-20)14-5-7-16(8-6-14)22(25)26/h1-8H,9-12H2,(H,18,27)
InChIKeyLIANXZTWYZSZPH-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.02
Rot. Bonds4

About N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide

N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide (PubChem CID 3463932) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
PubChem CID3463932
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC NameN,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C17H17N5O4S/c23-21(24)15-3-1-13(2-4-15)18-17(27)20-11-9-19(10-12-20)14-5-7-16(8-6-14)22(25)26/h1-8H,9-12H2,(H,18,27)
InChIKeyLIANXZTWYZSZPH-UHFFFAOYSA-N
XLogP3.02
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2927103
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852
N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 175020959
(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 162511170
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 4770827
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050098
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036

Frequently Asked Questions

What is the IUPAC name of N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide?
The IUPAC name of N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide (CID 3463932) is N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide is O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide?
The InChIKey is LIANXZTWYZSZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c23-21(24)15-3-1-13(2-4-15)18-17(27)20-11-9-19(10-12-20)14-5-7-16(8-6-14)22(25)26/h1-8H,9-12H2,(H,18,27).
What are the key properties of N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide?
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide has a molecular weight of 387.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3463932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).