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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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).