N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

C18H16ClFN4O4S — CID 22780956

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H16ClFN4O4S/c19-14-9-11(1-3-15(14)20)21-18(29)22-17(25)13-10-12(24(26)27)2-4-16(13)23-5-7-28-8-6-23/h1-4,9-10H,5-8H2,(H2,21,22,25,29)
InChIKeyVPGNRLMZXNQQHA-UHFFFAOYSA-N
MW438.87 g/mol
LogP3.35
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 22780956) has the molecular formula C18H16ClFN4O4S and a molecular weight of 438.87 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID22780956
Molecular FormulaC18H16ClFN4O4S
Molecular Weight438.87 g/mol
Exact Mass438.06
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H16ClFN4O4S/c19-14-9-11(1-3-15(14)20)21-18(29)22-17(25)13-10-12(24(26)27)2-4-16(13)23-5-7-28-8-6-23/h1-4,9-10H,5-8H2,(H2,21,22,25,29)
InChIKeyVPGNRLMZXNQQHA-UHFFFAOYSA-N
XLogP3.35
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23096101
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43914551
2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127237
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21169785
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1343028
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23097995
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21167555
2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 22780956) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is VPGNRLMZXNQQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O4S/c19-14-9-11(1-3-15(14)20)21-18(29)22-17(25)13-10-12(24(26)27)2-4-16(13)23-5-7-28-8-6-23/h1-4,9-10H,5-8H2,(H2,21,22,25,29).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 438.87 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 22780956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).