4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide

C22H26N4O4S — CID 2204244

IUPAC4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O4S/c1-3-30-20-9-8-16(14-19(20)26(28)29)21(27)24-22(31)23-17-6-4-5-7-18(17)25-12-10-15(2)11-13-25/h4-9,14-15H,3,10-13H2,1-2H3,(H2,23,24,27,31)
InChIKeyDCASAJHKWBVVMV-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.36
Rot. Bonds6

About 4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide

4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 2204244) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide
PubChem CID2204244
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O4S/c1-3-30-20-9-8-16(14-19(20)26(28)29)21(27)24-22(31)23-17-6-4-5-7-18(17)25-12-10-15(2)11-13-25/h4-9,14-15H,3,10-13H2,1-2H3,(H2,23,24,27,31)
InChIKeyDCASAJHKWBVVMV-UHFFFAOYSA-N
XLogP4.36
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide
CID 1224956
1-[5-(3-Nitro-phenyl)-furan-2-carbonyl]-3-(2-piperidin-1-yl-phenyl)-thiourea
CID 1423840
N-[(cyclopentylamino)carbonothioyl]-4-ethoxy-3-nitrobenzamide
CID 799130
4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899211
4-methoxy-3-nitro-N-(1-piperidinylcarbonothioyl)benzamide
CID 2901469
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide
CID 146616029
4-methoxy-N-(morpholin-4-ylcarbonothioyl)-3-nitrobenzamide
CID 880223
4-ethoxy-N-(2-ethoxyphenyl)-3-nitrobenzamide
CID 833818
1-(4-Isobutoxy-benzoyl)-3-(4-morpholin-4-ylmethyl-phenyl)-thiourea
CID 979173
1-(3-Chloro-4-morpholin-4-yl-phenyl)-3-(4-methoxy-3-nitro-benzoyl)-thiourea
CID 1139315
N-[4-(4-benzoyl-1-piperazinyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1253915
N-[[3-chloro-2-(4-morpholinyl)anilino]-sulfanylidenemethyl]-4-methoxy-3-nitrobenzamide
CID 1254616

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide (CID 2204244) is 4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is DCASAJHKWBVVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-3-30-20-9-8-16(14-19(20)26(28)29)21(27)24-22(31)23-17-6-4-5-7-18(17)25-12-10-15(2)11-13-25/h4-9,14-15H,3,10-13H2,1-2H3,(H2,23,24,27,31).
What are the key properties of 4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 442.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 2204244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).