N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide

C18H18N4O4S — CID 1290900

IUPACN-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4S/c23-17(13-4-3-5-14(12-13)22(24)25)20-18(27)19-15-6-1-2-7-16(15)21-8-10-26-11-9-21/h1-7,12H,8-11H2,(H2,19,20,23,27)
InChIKeyFYNZETPACZNOSN-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.56
Rot. Bonds4

About N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide

N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 1290900) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
PubChem CID1290900
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4S/c23-17(13-4-3-5-14(12-13)22(24)25)20-18(27)19-15-6-1-2-7-16(15)21-8-10-26-11-9-21/h1-7,12H,8-11H2,(H2,19,20,23,27)
InChIKeyFYNZETPACZNOSN-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide (CID 1290900) is N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is FYNZETPACZNOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c23-17(13-4-3-5-14(12-13)22(24)25)20-18(27)19-15-6-1-2-7-16(15)21-8-10-26-11-9-21/h1-7,12H,8-11H2,(H2,19,20,23,27).
What are the key properties of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-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]-3-nitrobenzamide is sourced from PubChem (CID 1290900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).