N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide

C12H16N4O2S — CID 806598

IUPACN-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide
SMILESCN1CCN(NC(=S)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O2S/c1-14-6-8-15(9-7-14)13-12(19)10-4-2-3-5-11(10)16(17)18/h2-5H,6-9H2,1H3,(H,13,19)
InChIKeyKAQZUTUIMQYGSA-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.02
Rot. Bonds3

About N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide

N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide (PubChem CID 806598) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide.

Molecular Properties

Compound NameN-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide
PubChem CID806598
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide
SMILESCN1CCN(NC(=S)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O2S/c1-14-6-8-15(9-7-14)13-12(19)10-4-2-3-5-11(10)16(17)18/h2-5H,6-9H2,1H3,(H,13,19)
InChIKeyKAQZUTUIMQYGSA-UHFFFAOYSA-N
XLogP1.02
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.02
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

2-nitro-N-piperidin-1-ylbenzamide
CID 17163930
5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide
CID 83014030
N-(4-methylpiperazin-1-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9205519
4-methyl-N-(2-methyl-6-nitrophenyl)piperazin-1-amine
CID 83026355
2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide
CID 104699486
benzene;2-nitrobenzoic acid
CID 19891435
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 51273364
2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
CID 108736154
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 26900785
methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate
CID 10107487
4-hydrazinyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 83015290
[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 115936385

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide?
The IUPAC name of N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide (CID 806598) is N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide.
What is the SMILES notation for N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide?
The canonical SMILES for N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide is CN1CCN(NC(=S)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide?
The InChIKey is KAQZUTUIMQYGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-14-6-8-15(9-7-14)13-12(19)10-4-2-3-5-11(10)16(17)18/h2-5H,6-9H2,1H3,(H,13,19).
What are the key properties of N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide?
N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide has a molecular weight of 280.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide is sourced from PubChem (CID 806598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).