N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide

C18H18N4O4S — CID 1293817

IUPACN-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O4S/c23-17(13-5-7-14(8-6-13)22(24)25)20-18(27)19-15-3-1-2-4-16(15)21-9-11-26-12-10-21/h1-8H,9-12H2,(H2,19,20,23,27)
InChIKeyWQEFBCCCYGECQY-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.56
Rot. Bonds4

About N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide

N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide (PubChem CID 1293817) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide
PubChem CID1293817
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O4S/c23-17(13-5-7-14(8-6-13)22(24)25)20-18(27)19-15-3-1-2-4-16(15)21-9-11-26-12-10-21/h1-8H,9-12H2,(H2,19,20,23,27)
InChIKeyWQEFBCCCYGECQY-UHFFFAOYSA-N
XLogP2.56
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.56
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'}

Analyze N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide (CID 1293817) is N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide is O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide?
The InChIKey is WQEFBCCCYGECQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c23-17(13-5-7-14(8-6-13)22(24)25)20-18(27)19-15-3-1-2-4-16(15)21-9-11-26-12-10-21/h1-8H,9-12H2,(H2,19,20,23,27).
What are the key properties of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide?
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide has a molecular weight of 386.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 1293817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).