(5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea

C9H7FN4OS — CID 715039

IUPAC(5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea
SMILESNC(=S)/N=N/c1c(O)[nH]c2ccc(F)cc12
InChIInChI=1S/C9H7FN4OS/c10-4-1-2-6-5(3-4)7(8(15)12-6)13-14-9(11)16/h1-3,12,15H,(H2,11,16)/b14-13+
InChIKeyRSUWLJIANWBTGS-BUHFOSPRSA-N
MW238.25 g/mol
LogP2.34
Rot. Bonds1

About (5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea

(5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea (PubChem CID 715039) has the molecular formula C9H7FN4OS and a molecular weight of 238.25 g/mol. Its IUPAC name is (5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea.

Molecular Properties

Compound Name(5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea
PubChem CID715039
Molecular FormulaC9H7FN4OS
Molecular Weight238.25 g/mol
Exact Mass238.03
IUPAC Name(5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea
SMILESNC(=S)/N=N/c1c(O)[nH]c2ccc(F)cc12
InChIInChI=1S/C9H7FN4OS/c10-4-1-2-6-5(3-4)7(8(15)12-6)13-14-9(11)16/h1-3,12,15H,(H2,11,16)/b14-13+
InChIKeyRSUWLJIANWBTGS-BUHFOSPRSA-N
XLogP2.34
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea?
The IUPAC name of (5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea (CID 715039) is (5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea.
What is the SMILES notation for (5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea?
The canonical SMILES for (5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea is NC(=S)/N=N/c1c(O)[nH]c2ccc(F)cc12.
What is the InChIKey of (5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea?
The InChIKey is RSUWLJIANWBTGS-BUHFOSPRSA-N. The full InChI is InChI=1S/C9H7FN4OS/c10-4-1-2-6-5(3-4)7(8(15)12-6)13-14-9(11)16/h1-3,12,15H,(H2,11,16)/b14-13+.
What are the key properties of (5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea?
(5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea has a molecular weight of 238.25 g/mol, XLogP of 2.34, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea is sourced from PubChem (CID 715039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).