4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide

C21H24N4O4S — CID 1337736

IUPAC4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O4S/c1-2-29-19-11-6-15(14-18(19)25(27)28)20(26)23-21(30)22-16-7-9-17(10-8-16)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H2,22,23,26,30)
InChIKeyBBMJABPZWRIPHD-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.11
Rot. Bonds6

About 4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide

4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 1337736) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID1337736
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O4S/c1-2-29-19-11-6-15(14-18(19)25(27)28)20(26)23-21(30)22-16-7-9-17(10-8-16)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H2,22,23,26,30)
InChIKeyBBMJABPZWRIPHD-UHFFFAOYSA-N
XLogP4.11
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(benzyloxy)phenyl]-3-nitro-4-methoxybenzamide
CID 1219371
N-(4-anilinophenyl)-4-methoxy-3-nitrobenzamide
CID 3256817
4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide
CID 1224956
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1250240
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
Ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 14788045
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

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide (CID 1337736) is 4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is BBMJABPZWRIPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-2-29-19-11-6-15(14-18(19)25(27)28)20(26)23-21(30)22-16-7-9-17(10-8-16)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H2,22,23,26,30).
What are the key properties of 4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide?
4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 428.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1337736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).