[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea

C13H17N5O2S — CID 98005259

IUPAC[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C13H17N5O2S/c14-13(21)16-15-9-10-8-11(18(19)20)4-5-12(10)17-6-2-1-3-7-17/h4-5,8-9H,1-3,6-7H2,(H3,14,16,21)/b15-9+
InChIKeyFPPTWJNYRGEKON-OQLLNIDSSA-N
MW307.38 g/mol
LogP1.75
Rot. Bonds4

About [(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea

[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea (PubChem CID 98005259) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is [(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
PubChem CID98005259
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C13H17N5O2S/c14-13(21)16-15-9-10-8-11(18(19)20)4-5-12(10)17-6-2-1-3-7-17/h4-5,8-9H,1-3,6-7H2,(H3,14,16,21)/b15-9+
InChIKeyFPPTWJNYRGEKON-OQLLNIDSSA-N
XLogP1.75
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238
N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3289715
N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 3478213
2-(2-methoxyphenoxy)-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126002244
ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168532604
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126006483
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 4520791

Frequently Asked Questions

What is the IUPAC name of [(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea (CID 98005259) is [(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of [(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea?
The InChIKey is FPPTWJNYRGEKON-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17N5O2S/c14-13(21)16-15-9-10-8-11(18(19)20)4-5-12(10)17-6-2-1-3-7-17/h4-5,8-9H,1-3,6-7H2,(H3,14,16,21)/b15-9+.
What are the key properties of [(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea?
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea has a molecular weight of 307.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 98005259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).