N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C23H25N5O6S — CID 54860042

IUPACN-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N5O6S/c29-21(16-4-5-19(20(15-16)28(31)32)26-6-10-33-11-7-26)25-23(35)24-18-3-1-2-17(14-18)22(30)27-8-12-34-13-9-27/h1-5,14-15H,6-13H2,(H2,24,25,29,35)
InChIKeyUHOBVGAEDLVWEA-UHFFFAOYSA-N
MW499.55 g/mol
LogP2.03
Rot. Bonds5

About N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 54860042) has the molecular formula C23H25N5O6S and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID54860042
Molecular FormulaC23H25N5O6S
Molecular Weight499.55 g/mol
Exact Mass499.15
IUPAC NameN-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N5O6S/c29-21(16-4-5-19(20(15-16)28(31)32)26-6-10-33-11-7-26)25-23(35)24-18-3-1-2-17(14-18)22(30)27-8-12-34-13-9-27/h1-5,14-15H,6-13H2,(H2,24,25,29,35)
InChIKeyUHOBVGAEDLVWEA-UHFFFAOYSA-N
XLogP2.03
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314836
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide
CID 17314823
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
4-chloro-N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 55797364
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43913813

Frequently Asked Questions

What is the IUPAC name of N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 54860042) is N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is UHOBVGAEDLVWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6S/c29-21(16-4-5-19(20(15-16)28(31)32)26-6-10-33-11-7-26)25-23(35)24-18-3-1-2-17(14-18)22(30)27-8-12-34-13-9-27/h1-5,14-15H,6-13H2,(H2,24,25,29,35).
What are the key properties of N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 499.55 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 54860042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).