N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide

C21H22N4O4S — CID 17179803

IUPACN-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
SMILESCC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C21H22N4O4S/c1-14-10-12-24(13-11-14)20(27)16-2-6-17(7-3-16)22-21(30)23-19(26)15-4-8-18(9-5-15)25(28)29/h2-9,14H,10-13H2,1H3,(H2,22,23,26,30)
InChIKeyUBULAPQBXXPTGG-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.59
Rot. Bonds4

About N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide

N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide (PubChem CID 17179803) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
PubChem CID17179803
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
SMILESCC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C21H22N4O4S/c1-14-10-12-24(13-11-14)20(27)16-2-6-17(7-3-16)22-21(30)23-19(26)15-4-8-18(9-5-15)25(28)29/h2-9,14H,10-13H2,1H3,(H2,22,23,26,30)
InChIKeyUBULAPQBXXPTGG-UHFFFAOYSA-N
XLogP3.59
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791483
3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179785
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179770
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 171509892
(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
CID 970437
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-4-nitrobenzamide
CID 4939305
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide (CID 17179803) is N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide is CC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide?
The InChIKey is UBULAPQBXXPTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14-10-12-24(13-11-14)20(27)16-2-6-17(7-3-16)22-21(30)23-19(26)15-4-8-18(9-5-15)25(28)29/h2-9,14H,10-13H2,1H3,(H2,22,23,26,30).
What are the key properties of N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide?
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide has a molecular weight of 426.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 17179803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).