(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide

C13H16N4O3S — CID 8628913

IUPAC(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H16N4O3S/c14-12(18)9-2-1-7-16(8-9)13(21)15-10-3-5-11(6-4-10)17(19)20/h3-6,9H,1-2,7-8H2,(H2,14,18)(H,15,21)/t9-/m1/s1
InChIKeyJEGPVTWQZUBGNQ-SECBINFHSA-N
MW308.36 g/mol
LogP1.49
Rot. Bonds3

About (3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide

(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide (PubChem CID 8628913) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is (3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
PubChem CID8628913
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H16N4O3S/c14-12(18)9-2-1-7-16(8-9)13(21)15-10-3-5-11(6-4-10)17(19)20/h3-6,9H,1-2,7-8H2,(H2,14,18)(H,15,21)/t9-/m1/s1
InChIKeyJEGPVTWQZUBGNQ-SECBINFHSA-N
XLogP1.49
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
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 (3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide 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

(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 162511170
(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628911
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513134
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
(3S)-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 7333045
(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628888
(3S)-1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]piperidine-3-carboxamide
CID 8628883
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide (CID 8628913) is (3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide is NC(=O)[C@@H]1CCCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide?
The InChIKey is JEGPVTWQZUBGNQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H16N4O3S/c14-12(18)9-2-1-7-16(8-9)13(21)15-10-3-5-11(6-4-10)17(19)20/h3-6,9H,1-2,7-8H2,(H2,14,18)(H,15,21)/t9-/m1/s1.
What are the key properties of (3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide?
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide has a molecular weight of 308.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide is sourced from PubChem (CID 8628913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).