N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide

C13H17N5O2S — CID 71730714

IUPACN-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCNCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O2S/c1-10(11-3-2-4-12(9-11)18(19)20)15-16-13(21)17-7-5-14-6-8-17/h2-4,9,14H,5-8H2,1H3,(H,16,21)/b15-10+
InChIKeyHWOXYVFUPOSCOC-XNTDXEJSSA-N
MW307.38 g/mol
LogP1.10
Rot. Bonds3

About N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide

N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide (PubChem CID 71730714) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide
PubChem CID71730714
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCNCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O2S/c1-10(11-3-2-4-12(9-11)18(19)20)15-16-13(21)17-7-5-14-6-8-17/h2-4,9,14H,5-8H2,1H3,(H,16,21)/b15-10+
InChIKeyHWOXYVFUPOSCOC-XNTDXEJSSA-N
XLogP1.10
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
CID 789048
1-(3-methylphenyl)-3-[(E)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5331689
1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 8870421
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene
CID 3956299
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 6005779
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9122175
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide?
The IUPAC name of N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide (CID 71730714) is N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide?
The canonical SMILES for N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide is C/C(=N\NC(=S)N1CCNCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide?
The InChIKey is HWOXYVFUPOSCOC-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-10(11-3-2-4-12(9-11)18(19)20)15-16-13(21)17-7-5-14-6-8-17/h2-4,9,14H,5-8H2,1H3,(H,16,21)/b15-10+.
What are the key properties of N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide?
N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide has a molecular weight of 307.38 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide is sourced from PubChem (CID 71730714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).