N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide

C22H26N4O3S — CID 3072949

IUPACN-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O3S/c27-21(19-7-4-8-20(15-19)26(28)29)24-22(30)23-12-9-17-10-13-25(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H2,23,24,27,30)
InChIKeyVKKXYSVCNJZTJH-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.50
Rot. Bonds7

About N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide

N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide (PubChem CID 3072949) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide
PubChem CID3072949
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O3S/c27-21(19-7-4-8-20(15-19)26(28)29)24-22(30)23-12-9-17-10-13-25(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H2,23,24,27,30)
InChIKeyVKKXYSVCNJZTJH-UHFFFAOYSA-N
XLogP3.50
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-nitro-N-(1-pyrrolidinylcarbonothioyl)benzamide
CID 805432
N-((Benzoylamino)(3-nitrophenyl)methyl)benzamide
CID 1371821
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
3-nitro-N-(4-phenylbutyl)benzamide
CID 3106540
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-nitrobenzamide
CID 14783870
N-(azepan-1-ylcarbonothioyl)-3-nitrobenzamide
CID 916838
N-(cyclohexylcarbamothioyl)-2-nitrobenzamide
CID 969146

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide (CID 3072949) is N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide is O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide?
The InChIKey is VKKXYSVCNJZTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c27-21(19-7-4-8-20(15-19)26(28)29)24-22(30)23-12-9-17-10-13-25(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H2,23,24,27,30).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide?
N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide has a molecular weight of 426.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 3072949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).