N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide

C13H15N3O3S — CID 17386361

IUPACN-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C(=S)N1CCCCC1
InChIInChI=1S/C13H15N3O3S/c17-12(13(20)15-8-2-1-3-9-15)14-10-4-6-11(7-5-10)16(18)19/h4-7H,1-3,8-9H2,(H,14,17)
InChIKeyPCCFBOCNVXSSBF-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.35
Rot. Bonds2

About N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide

N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide (PubChem CID 17386361) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
PubChem CID17386361
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C(=S)N1CCCCC1
InChIInChI=1S/C13H15N3O3S/c17-12(13(20)15-8-2-1-3-9-15)14-10-4-6-11(7-5-10)16(18)19/h4-7H,1-3,8-9H2,(H,14,17)
InChIKeyPCCFBOCNVXSSBF-UHFFFAOYSA-N
XLogP2.35
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.35
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'}

Analyze N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 166354714
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628913
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783
ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513134
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)-2-oxoacetamide
CID 18588520
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17384563
1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075850
1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea
CID 19445675
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide?
The IUPAC name of N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide (CID 17386361) is N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C(=S)N1CCCCC1.
What is the InChIKey of N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide?
The InChIKey is PCCFBOCNVXSSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-12(13(20)15-8-2-1-3-9-15)14-10-4-6-11(7-5-10)16(18)19/h4-7H,1-3,8-9H2,(H,14,17).
What are the key properties of N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide?
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide has a molecular weight of 293.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide is sourced from PubChem (CID 17386361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).