4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate

C14H20N4O3S — CID 2381772

IUPAC4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate
SMILESO=C([O-])c1ccc(NNC(=S)NCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C14H20N4O3S/c19-13(20)11-1-3-12(4-2-11)16-17-14(22)15-5-6-18-7-9-21-10-8-18/h1-4,16H,5-10H2,(H,19,20)(H2,15,17,22)
InChIKeyWHPXQZSWHOOZQP-UHFFFAOYSA-N
MW324.41 g/mol
LogP-2.24
Rot. Bonds6

About 4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate

4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate (PubChem CID 2381772) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate.

Molecular Properties

Compound Name4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate
PubChem CID2381772
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate
SMILESO=C([O-])c1ccc(NNC(=S)NCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C14H20N4O3S/c19-13(20)11-1-3-12(4-2-11)16-17-14(22)15-5-6-18-7-9-21-10-8-18/h1-4,16H,5-10H2,(H,19,20)(H2,15,17,22)
InChIKeyWHPXQZSWHOOZQP-UHFFFAOYSA-N
XLogP-2.24
TPSA89.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
CID 8618793
1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8657931
4-acetamido-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 4753621
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740
1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8620193
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8669415
1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea
CID 2396010
2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide
CID 7349244
N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
CID 8790841
N'-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2201388
4-[(4-methylphenyl)sulfamoyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7392696

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate?
The IUPAC name of 4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate (CID 2381772) is 4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate.
What is the SMILES notation for 4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate?
The canonical SMILES for 4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate is O=C([O-])c1ccc(NNC(=S)NCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate?
The InChIKey is WHPXQZSWHOOZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c19-13(20)11-1-3-12(4-2-11)16-17-14(22)15-5-6-18-7-9-21-10-8-18/h1-4,16H,5-10H2,(H,19,20)(H2,15,17,22).
What are the key properties of 4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate?
4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate has a molecular weight of 324.41 g/mol, XLogP of -2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate is sourced from PubChem (CID 2381772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).