N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide

C18H17ClN4O4S — CID 1254620

IUPACN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN4O4S/c19-12-5-6-16(22-7-9-27-10-8-22)14(11-12)20-18(28)21-17(24)13-3-1-2-4-15(13)23(25)26/h1-6,11H,7-10H2,(H2,20,21,24,28)
InChIKeyMPJWXRZCQFUHKT-UHFFFAOYSA-N
MW420.88 g/mol
LogP3.21
Rot. Bonds4

About N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide

N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide (PubChem CID 1254620) has the molecular formula C18H17ClN4O4S and a molecular weight of 420.88 g/mol. Its IUPAC name is N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide
PubChem CID1254620
Molecular FormulaC18H17ClN4O4S
Molecular Weight420.88 g/mol
Exact Mass420.07
IUPAC NameN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN4O4S/c19-12-5-6-16(22-7-9-27-10-8-22)14(11-12)20-18(28)21-17(24)13-3-1-2-4-15(13)23(25)26/h1-6,11H,7-10H2,(H2,20,21,24,28)
InChIKeyMPJWXRZCQFUHKT-UHFFFAOYSA-N
XLogP3.21
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.21
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

3-methyl-N-{[2-(morpholin-4-yl)phenyl]carbamothioyl}-4-nitrobenzamide
CID 1313016
N-[3-(5-chloro-2-morpholin-4-ylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 16304543
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 1290900
N-[[2-(4-morpholinyl)anilino]-sulfanylidenemethyl]-4-nitrobenzamide
CID 1293817
2-chloro-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 1843940
N-{[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl}-2-nitrobenzamide
CID 1846994
N-[3-chloro-2-(morpholin-4-yl)phenyl]-2-(morpholin-4-yl)-5-nitrobenzamide
CID 2982114
N-(anilinocarbonothioyl)-2-(4-morpholinyl)-5-nitrobenzamide
CID 2988452
Cambridge id 6634970
CID 2906995
[2-[(4-Chloro-2-nitrophenyl)amino]phenyl](4-methyl-1-piperazinyl)methanone
CID 29920916
N-{2-[4-(5-chloro-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]-ethyl}-4-fluoro-2-nitrobenzamide
CID 21428824
N-[5-[benzoyl-(5-fluoromorpholin-3-yl)amino]-2-fluorophenyl]-5-chloro-2-nitrobenzamide
CID 174390626

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide (CID 1254620) is N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide is O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide?
The InChIKey is MPJWXRZCQFUHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S/c19-12-5-6-16(22-7-9-27-10-8-22)14(11-12)20-18(28)21-17(24)13-3-1-2-4-15(13)23(25)26/h1-6,11H,7-10H2,(H2,20,21,24,28).
What are the key properties of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide?
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide has a molecular weight of 420.88 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 1254620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).