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

C13H16N4O3S — CID 4922670

IUPACN-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
SMILESCN1CCN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H16N4O3S/c1-15-6-8-16(9-7-15)13(21)14-12(18)10-2-4-11(5-3-10)17(19)20/h2-5H,6-9H2,1H3,(H,14,18,21)
InChIKeyKLVDXUFYAHONGF-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.86
Rot. Bonds2

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

N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide (PubChem CID 4922670) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
PubChem CID4922670
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
SMILESCN1CCN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H16N4O3S/c1-15-6-8-16(9-7-15)13(21)14-12(18)10-2-4-11(5-3-10)17(19)20/h2-5H,6-9H2,1H3,(H,14,18,21)
InChIKeyKLVDXUFYAHONGF-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

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326
N-(4-methylpiperazine-1-carbothioyl)-4-phenylbenzamide
CID 974369
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
(2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one
CID 894794
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 54788370
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 4262022
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875707
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2893589

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide?
The IUPAC name of N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide (CID 4922670) is N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide.
What is the SMILES notation for N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide?
The canonical SMILES for N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide is CN1CCN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide?
The InChIKey is KLVDXUFYAHONGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-15-6-8-16(9-7-15)13(21)14-12(18)10-2-4-11(5-3-10)17(19)20/h2-5H,6-9H2,1H3,(H,14,18,21).
What are the key properties of N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide?
N-(4-methylpiperazine-1-carbothioyl)-4-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)-4-nitrobenzamide is sourced from PubChem (CID 4922670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).