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

C18H16ClN5O6S — CID 23096101

IUPACN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H16ClN5O6S/c19-14-10-12(24(28)29)1-3-15(14)20-18(31)21-17(25)13-9-11(23(26)27)2-4-16(13)22-5-7-30-8-6-22/h1-4,9-10H,5-8H2,(H2,20,21,25,31)
InChIKeyFKSGZLTXBUHAJZ-UHFFFAOYSA-N
MW465.88 g/mol
LogP3.12
Rot. Bonds5

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

N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 23096101) has the molecular formula C18H16ClN5O6S and a molecular weight of 465.88 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID23096101
Molecular FormulaC18H16ClN5O6S
Molecular Weight465.88 g/mol
Exact Mass465.05
IUPAC NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H16ClN5O6S/c19-14-10-12(24(28)29)1-3-15(14)20-18(31)21-17(25)13-9-11(23(26)27)2-4-16(13)22-5-7-30-8-6-22/h1-4,9-10H,5-8H2,(H2,20,21,25,31)
InChIKeyFKSGZLTXBUHAJZ-UHFFFAOYSA-N
XLogP3.12
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23097995
2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688347
N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43913817
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17098781
N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43914551
N-(2-chloro-4-nitrophenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 7339768
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17334703

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 23096101) is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is FKSGZLTXBUHAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O6S/c19-14-10-12(24(28)29)1-3-15(14)20-18(31)21-17(25)13-9-11(23(26)27)2-4-16(13)22-5-7-30-8-6-22/h1-4,9-10H,5-8H2,(H2,20,21,25,31).
What are the key properties of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 465.88 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 23096101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).