4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide

C16H22N4O4S — CID 18823022

IUPAC4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)NCCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O4S/c1-12-3-4-13(11-14(12)20(22)23)15(21)18-16(25)17-5-2-6-19-7-9-24-10-8-19/h3-4,11H,2,5-10H2,1H3,(H2,17,18,21,25)
InChIKeyISRIGOPKTNJOKE-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.23
Rot. Bonds6

About 4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide

4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide (PubChem CID 18823022) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide
PubChem CID18823022
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)NCCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O4S/c1-12-3-4-13(11-14(12)20(22)23)15(21)18-16(25)17-5-2-6-19-7-9-24-10-8-19/h3-4,11H,2,5-10H2,1H3,(H2,17,18,21,25)
InChIKeyISRIGOPKTNJOKE-UHFFFAOYSA-N
XLogP1.23
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823026
4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide
CID 4591216
3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823027
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892657
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
CID 21240823
6-methyl-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 142825714
4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid
CID 28688208

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide (CID 18823022) is 4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide is Cc1ccc(C(=O)NC(=S)NCCCN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide?
The InChIKey is ISRIGOPKTNJOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-12-3-4-13(11-14(12)20(22)23)15(21)18-16(25)17-5-2-6-19-7-9-24-10-8-19/h3-4,11H,2,5-10H2,1H3,(H2,17,18,21,25).
What are the key properties of 4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide?
4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide has a molecular weight of 366.44 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide is sourced from PubChem (CID 18823022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).