1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea

C16H24FN4O2S+ — CID 8785581

IUPAC1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea
SMILESC[C@@H]1C[NH+](CCC(=O)NNC(=S)Nc2ccccc2F)C[C@H](C)O1
InChIInChI=1S/C16H23FN4O2S/c1-11-9-21(10-12(2)23-11)8-7-15(22)19-20-16(24)18-14-6-4-3-5-13(14)17/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)(H2,18,20,24)/p+1/t11-,12+
InChIKeyQOGWOMIQWXBQPU-TXEJJXNPSA-O
MW355.46 g/mol
LogP0.23
Rot. Bonds4

About 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea

1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea (PubChem CID 8785581) has the molecular formula C16H24FN4O2S+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea
PubChem CID8785581
Molecular FormulaC16H24FN4O2S+
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea
SMILESC[C@@H]1C[NH+](CCC(=O)NNC(=S)Nc2ccccc2F)C[C@H](C)O1
InChIInChI=1S/C16H23FN4O2S/c1-11-9-21(10-12(2)23-11)8-7-15(22)19-20-16(24)18-14-6-4-3-5-13(14)17/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)(H2,18,20,24)/p+1/t11-,12+
InChIKeyQOGWOMIQWXBQPU-TXEJJXNPSA-O
XLogP0.23
TPSA66.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-fluorophenyl)propanamide
CID 6941474
1-(3-chloro-2-methylphenyl)-3-[3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea
CID 8785603
1-(3-chloro-2-methylphenyl)-3-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]thiourea
CID 8785598
3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methoxyphenyl)propanamide
CID 6937956
1-(2-fluorophenyl)-3-[(4-morpholin-4-yl-4-oxobutanoyl)amino]thiourea
CID 9468842
3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N'-(2-naphthalen-2-yloxyacetyl)propanehydrazide
CID 9410455
1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea
CID 9468541
1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea
CID 9468653
1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea
CID 9468701
N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide
CID 9410443
1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(2-fluorophenyl)thiourea
CID 9278319
1-(2-fluorophenyl)-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea
CID 9278302

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea (CID 8785581) is 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea is C[C@@H]1C[NH+](CCC(=O)NNC(=S)Nc2ccccc2F)C[C@H](C)O1.
What is the InChIKey of 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea?
The InChIKey is QOGWOMIQWXBQPU-TXEJJXNPSA-O. The full InChI is InChI=1S/C16H23FN4O2S/c1-11-9-21(10-12(2)23-11)8-7-15(22)19-20-16(24)18-14-6-4-3-5-13(14)17/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)(H2,18,20,24)/p+1/t11-,12+.
What are the key properties of 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea?
1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea has a molecular weight of 355.46 g/mol, XLogP of 0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanoylamino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 8785581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).