2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide

C19H19FN4O4S — CID 2906051

IUPAC2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide
SMILESCc1cc([N+](=O)[O-])c(N2CCOCC2)cc1NC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C19H19FN4O4S/c1-12-10-17(24(26)27)16(23-6-8-28-9-7-23)11-15(12)21-19(29)22-18(25)13-4-2-3-5-14(13)20/h2-5,10-11H,6-9H2,1H3,(H2,21,22,25,29)
InChIKeyVVENRQZYLUQLKP-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.01
Rot. Bonds4

About 2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide

2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2906051) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide
PubChem CID2906051
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide
SMILESCc1cc([N+](=O)[O-])c(N2CCOCC2)cc1NC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C19H19FN4O4S/c1-12-10-17(24(26)27)16(23-6-8-28-9-7-23)11-15(12)21-19(29)22-18(25)13-4-2-3-5-14(13)20/h2-5,10-11H,6-9H2,1H3,(H2,21,22,25,29)
InChIKeyVVENRQZYLUQLKP-UHFFFAOYSA-N
XLogP3.01
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.01
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

4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
2-fluoro-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220830
2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
N-(2,5-dimethyl-4-nitrophenyl)-2-fluorobenzamide
CID 103145312
2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688347
2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22776604
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127237

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide (CID 2906051) is 2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide is Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1NC(=S)NC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is VVENRQZYLUQLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c1-12-10-17(24(26)27)16(23-6-8-28-9-7-23)11-15(12)21-19(29)22-18(25)13-4-2-3-5-14(13)20/h2-5,10-11H,6-9H2,1H3,(H2,21,22,25,29).
What are the key properties of 2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide?
2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 418.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2906051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).