N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide

C14H17N3O3S — CID 886330

IUPACN-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide
SMILESCC1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17N3O3S/c1-10-5-7-16(8-6-10)14(21)15-13(18)11-3-2-4-12(9-11)17(19)20/h2-4,9-10H,5-8H2,1H3,(H,15,18,21)
InChIKeyREVFESQLXPQNMY-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.34
Rot. Bonds2

About N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide

N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide (PubChem CID 886330) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide
PubChem CID886330
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide
SMILESCC1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17N3O3S/c1-10-5-7-16(8-6-10)14(21)15-13(18)11-3-2-4-12(9-11)17(19)20/h2-4,9-10H,5-8H2,1H3,(H,15,18,21)
InChIKeyREVFESQLXPQNMY-UHFFFAOYSA-N
XLogP2.34
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.34
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

3-nitro-N-(1-pyrrolidinylcarbonothioyl)benzamide
CID 805432
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
N-{[(1-cyclopropylethyl)amino]carbonyl}-3-nitrobenzamide
CID 2829762
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
N-(azepan-1-ylcarbonothioyl)-3-nitrobenzamide
CID 916838
N-(cyclohexylcarbamothioyl)-2-nitrobenzamide
CID 969146
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257
3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906243
4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906396

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide?
The IUPAC name of N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide (CID 886330) is N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide.
What is the SMILES notation for N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide?
The canonical SMILES for N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide is CC1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide?
The InChIKey is REVFESQLXPQNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10-5-7-16(8-6-10)14(21)15-13(18)11-3-2-4-12(9-11)17(19)20/h2-4,9-10H,5-8H2,1H3,(H,15,18,21).
What are the key properties of N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide?
N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide has a molecular weight of 307.38 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperidine-1-carbothioyl)-3-nitrobenzamide is sourced from PubChem (CID 886330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).