1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C15H19FN5O2S+ — CID 135612456

IUPAC1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESOc1[nH]c2ccc(F)cc2c1/N=N/C(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C15H18FN5O2S/c16-10-1-2-12-11(9-10)13(14(22)18-12)19-20-15(24)17-3-4-21-5-7-23-8-6-21/h1-2,9,18,22H,3-8H2,(H,17,24)/p+1/b20-19+
InChIKeyHAAPPRPKUNXTBR-FMQUCBEESA-O
MW352.42 g/mol
LogP0.89
Rot. Bonds4

About 1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 135612456) has the molecular formula C15H19FN5O2S+ and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID135612456
Molecular FormulaC15H19FN5O2S+
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESOc1[nH]c2ccc(F)cc2c1/N=N/C(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C15H18FN5O2S/c16-10-1-2-12-11(9-10)13(14(22)18-12)19-20-15(24)17-3-4-21-5-7-23-8-6-21/h1-2,9,18,22H,3-8H2,(H,17,24)/p+1/b20-19+
InChIKeyHAAPPRPKUNXTBR-FMQUCBEESA-O
XLogP0.89
TPSA86.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methisazone
CID 667492
Hydrazinecarbothioamide, 2-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-
CID 690109
(2E)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-N-phenylhydrazinecarboxamide
CID 273467
1-(4-Methylphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea
CID 707890
1-(3-Methylphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea
CID 772848
1-Methyl-3-[(2-oxoindol-3-yl)amino]thiourea
CID 823528
2(4-Benzyl-1-piperazinyl)N'-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetohydrazide
CID 1034069
2-[(2-Oxoindol-3-yl)amino]guanidine
CID 249068
1-[(5,7-Dimethyl-2-oxoindol-3-yl)amino]-3-(2-methoxyethyl)thiourea
CID 2414846
1-(2-Methoxyethyl)-3-[(5-nitro-2-oxoindol-3-yl)amino]thiourea
CID 4274108
N'-[(3Z)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-3-piperidin-1-ylpropanohydrazide
CID 4625538
[(5-Fluoro-2-oxoindol-3-yl)amino]thiourea
CID 715039

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 135612456) is 1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is Oc1[nH]c2ccc(F)cc2c1/N=N/C(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is HAAPPRPKUNXTBR-FMQUCBEESA-O. The full InChI is InChI=1S/C15H18FN5O2S/c16-10-1-2-12-11(9-10)13(14(22)18-12)19-20-15(24)17-3-4-21-5-7-23-8-6-21/h1-2,9,18,22H,3-8H2,(H,17,24)/p+1/b20-19+.
What are the key properties of 1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 352.42 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 135612456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).