(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea

C12H13FN4OS — CID 953934

IUPAC(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea
SMILESCCCn1c(O)c(/N=N/C(N)=S)c2cc(F)ccc21
InChIInChI=1S/C12H13FN4OS/c1-2-5-17-9-4-3-7(13)6-8(9)10(11(17)18)15-16-12(14)19/h3-4,6,18H,2,5H2,1H3,(H2,14,19)/b16-15+
InChIKeyDOUNIUAEGBUBCR-FOCLMDBBSA-N
MW280.33 g/mol
LogP3.22
Rot. Bonds3

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

(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea (PubChem CID 953934) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is (5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea.

Molecular Properties

Compound Name(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea
PubChem CID953934
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea
SMILESCCCn1c(O)c(/N=N/C(N)=S)c2cc(F)ccc21
InChIInChI=1S/C12H13FN4OS/c1-2-5-17-9-4-3-7(13)6-8(9)10(11(17)18)15-16-12(14)19/h3-4,6,18H,2,5H2,1H3,(H2,14,19)/b16-15+
InChIKeyDOUNIUAEGBUBCR-FOCLMDBBSA-N
XLogP3.22
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
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

1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
(5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea
CID 715039
[1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea
CID 135440154
[1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea
CID 135437813
N-(2-hydroxy-5-methyl-1-propylindol-3-yl)iminobenzamide
CID 4501413
1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea
CID 135950051
[2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea
CID 135629735
(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
CID 137263545
(2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea
CID 135692456
2-hydroxy-N-(2-hydroxy-5-methoxy-1-propylindol-3-yl)iminobenzamide
CID 4505477
N,N'-bis[(2-hydroxy-5-methyl-1-pentylindol-3-yl)imino]butanediamide
CID 4502441
[amino-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]methylidene]azanium
CID 135754966

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea?
The IUPAC name of (5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea (CID 953934) is (5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea.
What is the SMILES notation for (5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea?
The canonical SMILES for (5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea is CCCn1c(O)c(/N=N/C(N)=S)c2cc(F)ccc21.
What is the InChIKey of (5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea?
The InChIKey is DOUNIUAEGBUBCR-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-2-5-17-9-4-3-7(13)6-8(9)10(11(17)18)15-16-12(14)19/h3-4,6,18H,2,5H2,1H3,(H2,14,19)/b16-15+.
What are the key properties of (5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea?
(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea has a molecular weight of 280.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea is sourced from PubChem (CID 953934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).