N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide

C13H17N3O3S — CID 19653667

IUPACN-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)N1CCCCC1
InChIInChI=1S/C13H17N3O3S/c1-19-12-9-10(16(17)18)5-6-11(12)14-13(20)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3,(H,14,20)
InChIKeyADUKHWBXHDTQPI-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.79
Rot. Bonds3

About N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide

N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide (PubChem CID 19653667) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
PubChem CID19653667
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)N1CCCCC1
InChIInChI=1S/C13H17N3O3S/c1-19-12-9-10(16(17)18)5-6-11(12)14-13(20)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3,(H,14,20)
InChIKeyADUKHWBXHDTQPI-UHFFFAOYSA-N
XLogP2.79
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.79
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'}

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Related Compounds

2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934
N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 19654554
N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686762
1-(2-methoxy-4-nitrophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 2957594
N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 45136765
N-(2-methoxy-4-nitrophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 19583470
(2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 7470100
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3748440
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3697587

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide (CID 19653667) is N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide is COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCCCC1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
The InChIKey is ADUKHWBXHDTQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-19-12-9-10(16(17)18)5-6-11(12)14-13(20)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3,(H,14,20).
What are the key properties of N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide has a molecular weight of 295.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 19653667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).