4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide

C20H22N4O4S — CID 1309356

IUPAC4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4S/c1-28-18-10-9-14(13-17(18)24(26)27)19(25)22-20(29)21-15-7-3-4-8-16(15)23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,21,22,25,29)
InChIKeySRBUJRGGRVRZGS-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.72
Rot. Bonds5

About 4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide

4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 1309356) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID1309356
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4S/c1-28-18-10-9-14(13-17(18)24(26)27)19(25)22-20(29)21-15-7-3-4-8-16(15)23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,21,22,25,29)
InChIKeySRBUJRGGRVRZGS-UHFFFAOYSA-N
XLogP3.72
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.72
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-3-nitro-N-phenylbenzamide
CID 7331
4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide
CID 1224956
N-[(cyclopentylamino)carbonothioyl]-4-ethoxy-3-nitrobenzamide
CID 799130
3-methoxy-N-({4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazinyl}carbonothioyl)benzamide
CID 2898999
4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899211
4-methoxy-3-nitro-N-(1-piperidinylcarbonothioyl)benzamide
CID 2901469
4-methoxy-N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide
CID 2966271
4-methoxy-N-(morpholin-4-ylcarbonothioyl)-3-nitrobenzamide
CID 880223
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
4-ethoxy-N-({[4-(4-methyl-1-piperidinyl)phenyl]amino}carbonothioyl)-3-nitrobenzamide
CID 1288017

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide (CID 1309356) is 4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is SRBUJRGGRVRZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-28-18-10-9-14(13-17(18)24(26)27)19(25)22-20(29)21-15-7-3-4-8-16(15)23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,21,22,25,29).
What are the key properties of 4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide?
4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 414.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1309356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).