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

C13H16N4O3S — CID 974370

IUPACN-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
SMILESCN1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16N4O3S/c1-15-5-7-16(8-6-15)13(21)14-12(18)10-3-2-4-11(9-10)17(19)20/h2-4,9H,5-8H2,1H3,(H,14,18,21)
InChIKeyORQPIGKOFBXEBC-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.86
Rot. Bonds2

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

N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide (PubChem CID 974370) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
PubChem CID974370
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
SMILESCN1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16N4O3S/c1-15-5-7-16(8-6-15)13(21)14-12(18)10-3-2-4-11(9-10)17(19)20/h2-4,9H,5-8H2,1H3,(H,14,18,21)
InChIKeyORQPIGKOFBXEBC-UHFFFAOYSA-N
XLogP0.86
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
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-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
(4-Methyl-3-nitrophenyl)(4-methylpiperazin-1-yl)methanone
CID 762145
N-(azepan-1-ylcarbonothioyl)-3-nitrobenzamide
CID 916838
N-(cyclohexylcarbamothioyl)-2-nitrobenzamide
CID 969146
2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide
CID 2238371
3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 2452549
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257
3-nitro-N-(3-{4-[3-({3-nitrobenzoyl}amino)propyl]-1-piperazinyl}propyl)benzamide
CID 3628956
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-methylpiperazine-1-carbothioyl)-3-nitrobenzamide?
The IUPAC name of N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide (CID 974370) is N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide.
What is the SMILES notation for N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide?
The canonical SMILES for N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide is CN1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide?
The InChIKey is ORQPIGKOFBXEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-15-5-7-16(8-6-15)13(21)14-12(18)10-3-2-4-11(9-10)17(19)20/h2-4,9H,5-8H2,1H3,(H,14,18,21).
What are the key properties of N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide?
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide has a molecular weight of 308.36 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide is sourced from PubChem (CID 974370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).