2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid

C13H16N4O3S — CID 4583927

IUPAC2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid
SMILESNc1ccccc1C(=NNC(=S)N1CCOCC1)C(=O)O
InChIInChI=1S/C13H16N4O3S/c14-10-4-2-1-3-9(10)11(12(18)19)15-16-13(21)17-5-7-20-8-6-17/h1-4H,5-8,14H2,(H,16,21)(H,18,19)
InChIKeyUBDNVQCJUWUIOZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.26
Rot. Bonds3

About 2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid

2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid (PubChem CID 4583927) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid.

Molecular Properties

Compound Name2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid
PubChem CID4583927
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid
SMILESNc1ccccc1C(=NNC(=S)N1CCOCC1)C(=O)O
InChIInChI=1S/C13H16N4O3S/c14-10-4-2-1-3-9(10)11(12(18)19)15-16-13(21)17-5-7-20-8-6-17/h1-4H,5-8,14H2,(H,16,21)(H,18,19)
InChIKeyUBDNVQCJUWUIOZ-UHFFFAOYSA-N
XLogP0.26
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-amino-N-(2-morpholin-4-yl-2-oxoacetyl)benzamide
CID 108509747
N-[(E)-benzylideneamino]morpholine-4-carbothioamide
CID 6873170
N-phenylmorpholine-4-carbothioamide
CID 139054920
(2,3-diaminophenyl)-morpholin-4-ylmethanone
CID 54188281
N-[(E)-1-quinoxalin-2-ylethylideneamino]morpholine-4-carbothioamide
CID 43835790
2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide
CID 3772162
N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide
CID 74926915
N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide
CID 829169
N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
CID 10429363
2-amino-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 119946355
CID 172796646
CID 172796646
bis(2-aminobenzoic acid);nickel
CID 73156847

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid?
The IUPAC name of 2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid (CID 4583927) is 2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid.
What is the SMILES notation for 2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid?
The canonical SMILES for 2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid is Nc1ccccc1C(=NNC(=S)N1CCOCC1)C(=O)O.
What is the InChIKey of 2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid?
The InChIKey is UBDNVQCJUWUIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c14-10-4-2-1-3-9(10)11(12(18)19)15-16-13(21)17-5-7-20-8-6-17/h1-4H,5-8,14H2,(H,16,21)(H,18,19).
What are the key properties of 2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid?
2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid has a molecular weight of 308.36 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid is sourced from PubChem (CID 4583927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).