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

C21H21F2N5OS — CID 135950052

IUPAC1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea
SMILESOc1c(/N=N/C(=S)Nc2ccc(F)cc2)c2cc(F)ccc2n1CN1CCCCC1
InChIInChI=1S/C21H21F2N5OS/c22-14-4-7-16(8-5-14)24-21(30)26-25-19-17-12-15(23)6-9-18(17)28(20(19)29)13-27-10-2-1-3-11-27/h4-9,12,29H,1-3,10-11,13H2,(H,24,30)/b26-25+
InChIKeyFOVJSSKBPAWUTE-OCEACIFDSA-N
MW429.50 g/mol
LogP5.55
Rot. Bonds4

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

1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea (PubChem CID 135950052) has the molecular formula C21H21F2N5OS and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea
PubChem CID135950052
Molecular FormulaC21H21F2N5OS
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea
SMILESOc1c(/N=N/C(=S)Nc2ccc(F)cc2)c2cc(F)ccc2n1CN1CCCCC1
InChIInChI=1S/C21H21F2N5OS/c22-14-4-7-16(8-5-14)24-21(30)26-25-19-17-12-15(23)6-9-18(17)28(20(19)29)13-27-10-2-1-3-11-27/h4-9,12,29H,1-3,10-11,13H2,(H,24,30)/b26-25+
InChIKeyFOVJSSKBPAWUTE-OCEACIFDSA-N
XLogP5.55
TPSA65.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea (CID 135950052) is 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea is Oc1c(/N=N/C(=S)Nc2ccc(F)cc2)c2cc(F)ccc2n1CN1CCCCC1.
What is the InChIKey of 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea?
The InChIKey is FOVJSSKBPAWUTE-OCEACIFDSA-N. The full InChI is InChI=1S/C21H21F2N5OS/c22-14-4-7-16(8-5-14)24-21(30)26-25-19-17-12-15(23)6-9-18(17)28(20(19)29)13-27-10-2-1-3-11-27/h4-9,12,29H,1-3,10-11,13H2,(H,24,30)/b26-25+.
What are the key properties of 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea?
1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea has a molecular weight of 429.50 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 135950052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).