1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea

C20H19F2N5O2S — CID 135950051

IUPAC1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea
SMILESOc1c(/N=N/C(=S)Nc2ccc(F)cc2)c2cc(F)ccc2n1CN1CCOCC1
InChIInChI=1S/C20H19F2N5O2S/c21-13-1-4-15(5-2-13)23-20(30)25-24-18-16-11-14(22)3-6-17(16)27(19(18)28)12-26-7-9-29-10-8-26/h1-6,11,28H,7-10,12H2,(H,23,30)/b25-24+
InChIKeyLJRJOQWVQQBOLB-OCOZRVBESA-N
MW431.47 g/mol
LogP4.40
Rot. Bonds4

About 1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea

1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea (PubChem CID 135950051) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea
PubChem CID135950051
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea
SMILESOc1c(/N=N/C(=S)Nc2ccc(F)cc2)c2cc(F)ccc2n1CN1CCOCC1
InChIInChI=1S/C20H19F2N5O2S/c21-13-1-4-15(5-2-13)23-20(30)25-24-18-16-11-14(22)3-6-17(16)27(19(18)28)12-26-7-9-29-10-8-26/h1-6,11,28H,7-10,12H2,(H,23,30)/b25-24+
InChIKeyLJRJOQWVQQBOLB-OCOZRVBESA-N
XLogP4.40
TPSA74.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
CID 4048737
1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea
CID 2013642
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
N'-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-N-phenyloxamide
CID 3838815
1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 4120407
1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3595751
1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea
CID 4253442
1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea
CID 156828530
4-bromo-N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminobenzamide
CID 135671924
1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197131
N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-2-(2-methylphenoxy)acetamide
CID 3624940

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea (CID 135950051) is 1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea is Oc1c(/N=N/C(=S)Nc2ccc(F)cc2)c2cc(F)ccc2n1CN1CCOCC1.
What is the InChIKey of 1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea?
The InChIKey is LJRJOQWVQQBOLB-OCOZRVBESA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c21-13-1-4-15(5-2-13)23-20(30)25-24-18-16-11-14(22)3-6-17(16)27(19(18)28)12-26-7-9-29-10-8-26/h1-6,11,28H,7-10,12H2,(H,23,30)/b25-24+.
What are the key properties of 1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea?
1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea has a molecular weight of 431.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 135950051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).