N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide

C15H21N4O3S+ — CID 2438865

IUPACN-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide
SMILESCN(C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C1CC[NH+](C)CC1
InChIInChI=1S/C15H20N4O3S/c1-17-9-7-12(8-10-17)18(2)15(23)16-14(20)11-3-5-13(6-4-11)19(21)22/h3-6,12H,7-10H2,1-2H3,(H,16,20,23)/p+1
InChIKeyOVBPJSONTCDBRI-UHFFFAOYSA-O
MW337.43 g/mol
LogP0.22
Rot. Bonds3

About N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide

N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide (PubChem CID 2438865) has the molecular formula C15H21N4O3S+ and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide
PubChem CID2438865
Molecular FormulaC15H21N4O3S+
Molecular Weight337.43 g/mol
Exact Mass337.13
IUPAC NameN-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide
SMILESCN(C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C1CC[NH+](C)CC1
InChIInChI=1S/C15H20N4O3S/c1-17-9-7-12(8-10-17)18(2)15(23)16-14(20)11-3-5-13(6-4-11)19(21)22/h3-6,12H,7-10H2,1-2H3,(H,16,20,23)/p+1
InChIKeyOVBPJSONTCDBRI-UHFFFAOYSA-O
XLogP0.22
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 50.22
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'}

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Related Compounds

N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide
CID 4923278
4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide
CID 3381998
N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 4939105
N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 135778383
2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid
CID 15366369
N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
CID 4922670
N-(azetidin-3-yl)-N-methyl-4-nitrobenzamide
CID 66185464
N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-4-nitrobenzamide
CID 54037439
3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
CID 7942200
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
N-cyclododecyl-4-nitrobenzamide
CID 19168070
1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea
CID 7386005

Frequently Asked Questions

What is the IUPAC name of N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide (CID 2438865) is N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide is CN(C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C1CC[NH+](C)CC1.
What is the InChIKey of N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide?
The InChIKey is OVBPJSONTCDBRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4O3S/c1-17-9-7-12(8-10-17)18(2)15(23)16-14(20)11-3-5-13(6-4-11)19(21)22/h3-6,12H,7-10H2,1-2H3,(H,16,20,23)/p+1.
What are the key properties of N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide?
N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide has a molecular weight of 337.43 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 2438865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).