3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide

C19H20N4O4S — CID 1313016

IUPAC3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O4S/c1-13-12-14(6-7-16(13)23(25)26)18(24)21-19(28)20-15-4-2-3-5-17(15)22-8-10-27-11-9-22/h2-7,12H,8-11H2,1H3,(H2,20,21,24,28)
InChIKeyIJHHRYSWXAMHTB-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.87
Rot. Bonds4

About 3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide

3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide (PubChem CID 1313016) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide
PubChem CID1313016
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O4S/c1-13-12-14(6-7-16(13)23(25)26)18(24)21-19(28)20-15-4-2-3-5-17(15)22-8-10-27-11-9-22/h2-7,12H,8-11H2,1H3,(H2,20,21,24,28)
InChIKeyIJHHRYSWXAMHTB-UHFFFAOYSA-N
XLogP2.87
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.87
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

N-[2-(4-morpholinyl)phenyl]-4-nitrobenzamide
CID 887220
3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906243
N-[(2,6-dimethyl-4-morpholinyl)carbonothioyl]-4-nitrobenzamide
CID 2908796
N-(morpholine-4-carbothioyl)-4-nitrobenzamide
CID 763764
1-[4-(Morpholine-4-carbonyl)-phenyl]-3-(4-nitro-benzoyl)-thiourea
CID 1130092
N-{[5-chloro-2-(morpholin-4-yl)phenyl]carbamothioyl}-2-nitrobenzamide
CID 1254620
4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1304063
3-methyl-4-nitro-N-{[2-(pyrrolidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1308454
N-({[4-(4-morpholinyl)phenyl]amino}carbonothioyl)-3-nitrobenzamide
CID 1336924
N-{[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl}-3-nitrobenzamide
CID 1422035
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 2963792
N-[2-(4-methyl-1-piperazinyl)phenyl]-4-(4-morpholinyl)-3-nitrobenzamide
CID 2968391

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide (CID 1313016) is 3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide is Cc1cc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide?
The InChIKey is IJHHRYSWXAMHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-13-12-14(6-7-16(13)23(25)26)18(24)21-19(28)20-15-4-2-3-5-17(15)22-8-10-27-11-9-22/h2-7,12H,8-11H2,1H3,(H2,20,21,24,28).
What are the key properties of 3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide?
3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide has a molecular weight of 400.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 1313016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).