N-(morpholine-4-carbothioyl)-4-nitrobenzamide

C12H13N3O4S — CID 763764

IUPACN-(morpholine-4-carbothioyl)-4-nitrobenzamide
SMILESO=C(NC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O4S/c16-11(9-1-3-10(4-2-9)15(17)18)13-12(20)14-5-7-19-8-6-14/h1-4H,5-8H2,(H,13,16,20)
InChIKeyKBQNYCRXGJDAIJ-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.94
Rot. Bonds2

About N-(morpholine-4-carbothioyl)-4-nitrobenzamide

N-(morpholine-4-carbothioyl)-4-nitrobenzamide (PubChem CID 763764) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-(morpholine-4-carbothioyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(morpholine-4-carbothioyl)-4-nitrobenzamide
PubChem CID763764
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameN-(morpholine-4-carbothioyl)-4-nitrobenzamide
SMILESO=C(NC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O4S/c16-11(9-1-3-10(4-2-9)15(17)18)13-12(20)14-5-7-19-8-6-14/h1-4H,5-8H2,(H,13,16,20)
InChIKeyKBQNYCRXGJDAIJ-UHFFFAOYSA-N
XLogP0.94
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Morpholino(4-nitrophenyl)methanone
CID 220838
3-nitro-N-(1-pyrrolidinylcarbonothioyl)benzamide
CID 805432
N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
(3-Methyl-4-nitrophenyl)(morpholin-4-yl)methanone
CID 777806
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
N-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-4-nitrobenzamide
CID 2908341
N-[(2,6-dimethyl-4-morpholinyl)carbonothioyl]-4-nitrobenzamide
CID 2908796
N-[(2,6-dimethyl-4-morpholinyl)carbonothioyl]-3-nitrobenzamide
CID 2908989
N-(2-(2-(benzyl(methyl)amino)ethoxy)ethylcarbamothioyl)-3-nitrobenzamide
CID 9888147
N-[4-(Morpholine-4-carbonyl)-phenyl]-4-nitro-benzamide
CID 1122217
1-[4-(Morpholine-4-carbonyl)-phenyl]-3-(4-nitro-benzoyl)-thiourea
CID 1130092

Frequently Asked Questions

What is the IUPAC name of N-(morpholine-4-carbothioyl)-4-nitrobenzamide?
The IUPAC name of N-(morpholine-4-carbothioyl)-4-nitrobenzamide (CID 763764) is N-(morpholine-4-carbothioyl)-4-nitrobenzamide.
What is the SMILES notation for N-(morpholine-4-carbothioyl)-4-nitrobenzamide?
The canonical SMILES for N-(morpholine-4-carbothioyl)-4-nitrobenzamide is O=C(NC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(morpholine-4-carbothioyl)-4-nitrobenzamide?
The InChIKey is KBQNYCRXGJDAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-11(9-1-3-10(4-2-9)15(17)18)13-12(20)14-5-7-19-8-6-14/h1-4H,5-8H2,(H,13,16,20).
What are the key properties of N-(morpholine-4-carbothioyl)-4-nitrobenzamide?
N-(morpholine-4-carbothioyl)-4-nitrobenzamide has a molecular weight of 295.32 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(morpholine-4-carbothioyl)-4-nitrobenzamide is sourced from PubChem (CID 763764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).