N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide

C19H21N5O5S2 — CID 2963792

IUPACN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21N5O5S2/c1-31(28,29)23-12-10-22(11-13-23)17-9-5-3-7-15(17)20-19(30)21-18(25)14-6-2-4-8-16(14)24(26)27/h2-9H,10-13H2,1H3,(H2,20,21,25,30)
InChIKeyGIEIREADKHSEBF-UHFFFAOYSA-N
MW463.54 g/mol
LogP1.80
Rot. Bonds5

About N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide

N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 2963792) has the molecular formula C19H21N5O5S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID2963792
Molecular FormulaC19H21N5O5S2
Molecular Weight463.54 g/mol
Exact Mass463.10
IUPAC NameN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21N5O5S2/c1-31(28,29)23-12-10-22(11-13-23)17-9-5-3-7-15(17)20-19(30)21-18(25)14-6-2-4-8-16(14)24(26)27/h2-9H,10-13H2,1H3,(H2,20,21,25,30)
InChIKeyGIEIREADKHSEBF-UHFFFAOYSA-N
XLogP1.80
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257
2-nitro-N-({[4-(1-pyrrolidinyl)phenyl]amino}carbonothioyl)benzamide
CID 1276206
4-methyl-3-nitro-N-{[2-(pyrrolidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1305458
3-methyl-N-{[2-(morpholin-4-yl)phenyl]carbamothioyl}-4-nitrobenzamide
CID 1313016
N-{2-nitrobenzoyl}-N'-[4-(4-morpholinylsulfonyl)phenyl]thiourea
CID 1790753
N-{[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl}-4-methyl-3-nitrobenzamide
CID 1844555
N-{[benzyl(propyl)amino]carbonothioyl}-2-nitrobenzamide
CID 2231436
4-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2893806
2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide
CID 5172195
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(2-nitro-benzoyl)-thiourea
CID 10071128
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 1290900
2-nitro-N-{[2-(pyrrolidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1309768

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide (CID 2963792) is N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide is CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is GIEIREADKHSEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S2/c1-31(28,29)23-12-10-22(11-13-23)17-9-5-3-7-15(17)20-19(30)21-18(25)14-6-2-4-8-16(14)24(26)27/h2-9H,10-13H2,1H3,(H2,20,21,25,30).
What are the key properties of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 463.54 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 2963792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).