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

C12H14N4O4S — CID 139228066

IUPAC2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)NC(=S)N1CCOCC1
InChIInChI=1S/C12H14N4O4S/c13-10-7-8(16(18)19)1-2-9(10)11(17)14-12(21)15-3-5-20-6-4-15/h1-2,7H,3-6,13H2,(H,14,17,21)
InChIKeyUPPUFMLVMFHSRK-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.52
Rot. Bonds2

About 2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide

2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide (PubChem CID 139228066) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide
PubChem CID139228066
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)NC(=S)N1CCOCC1
InChIInChI=1S/C12H14N4O4S/c13-10-7-8(16(18)19)1-2-9(10)11(17)14-12(21)15-3-5-20-6-4-15/h1-2,7H,3-6,13H2,(H,14,17,21)
InChIKeyUPPUFMLVMFHSRK-UHFFFAOYSA-N
XLogP0.52
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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'}

Analyze 2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-nitrobenzohydrazide
CID 3575645
2-morpholin-4-yl-4-nitrobenzamide
CID 118024291
2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide
CID 139228065
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate
CID 5367974
2-chloro-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2972121
2-amino-N-ethyl-4-nitrobenzamide
CID 71534016
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
bis(2-morpholin-4-yl-4-nitrophenyl)methanone
CID 15355385
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate
CID 1326367
N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
CID 4922670

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide?
The IUPAC name of 2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide (CID 139228066) is 2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide?
The canonical SMILES for 2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide is Nc1cc([N+](=O)[O-])ccc1C(=O)NC(=S)N1CCOCC1.
What is the InChIKey of 2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide?
The InChIKey is UPPUFMLVMFHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c13-10-7-8(16(18)19)1-2-9(10)11(17)14-12(21)15-3-5-20-6-4-15/h1-2,7H,3-6,13H2,(H,14,17,21).
What are the key properties of 2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide?
2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide has a molecular weight of 310.33 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide is sourced from PubChem (CID 139228066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).