1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C13H19FN3OS+ — CID 7303712

IUPAC1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFc1ccccc1NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C13H18FN3OS/c14-11-3-1-2-4-12(11)16-13(19)15-5-6-17-7-9-18-10-8-17/h1-4H,5-10H2,(H2,15,16,19)/p+1
InChIKeyZCTWUUQODZVMDE-UHFFFAOYSA-O
MW284.38 g/mol
LogP0.03
Rot. Bonds4

About 1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7303712) has the molecular formula C13H19FN3OS+ and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7303712
Molecular FormulaC13H19FN3OS+
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFc1ccccc1NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C13H18FN3OS/c14-11-3-1-2-4-12(11)16-13(19)15-5-6-17-7-9-18-10-8-17/h1-4H,5-10H2,(H2,15,16,19)/p+1
InChIKeyZCTWUUQODZVMDE-UHFFFAOYSA-O
XLogP0.03
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4068765
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8788525
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8617117
1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8657931
1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2108551
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea
CID 8683726
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8678796
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7303712) is 1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is Fc1ccccc1NC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is ZCTWUUQODZVMDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18FN3OS/c14-11-3-1-2-4-12(11)16-13(19)15-5-6-17-7-9-18-10-8-17/h1-4H,5-10H2,(H2,15,16,19)/p+1.
What are the key properties of 1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 284.38 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7303712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).