[2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea

C18H18N4O2S — CID 135629735

IUPAC[2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(CCCOc2ccccc2)c2ccccc12
InChIInChI=1S/C18H18N4O2S/c19-18(25)21-20-16-14-9-4-5-10-15(14)22(17(16)23)11-6-12-24-13-7-2-1-3-8-13/h1-5,7-10,23H,6,11-12H2,(H2,19,25)/b21-20+
InChIKeyPPJNLOFWRADBBJ-QZQOTICOSA-N
MW354.44 g/mol
LogP4.14
Rot. Bonds6

About [2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea

[2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea (PubChem CID 135629735) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is [2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea.

Molecular Properties

Compound Name[2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea
PubChem CID135629735
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name[2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(CCCOc2ccccc2)c2ccccc12
InChIInChI=1S/C18H18N4O2S/c19-18(25)21-20-16-14-9-4-5-10-15(14)22(17(16)23)11-6-12-24-13-7-2-1-3-8-13/h1-5,7-10,23H,6,11-12H2,(H2,19,25)/b21-20+
InChIKeyPPJNLOFWRADBBJ-QZQOTICOSA-N
XLogP4.14
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
CID 137263545
1-[3-(4-methylphenoxy)propyl]-3-nitrosoindol-2-ol
CID 135575003
[amino-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]methylidene]azanium
CID 135754966
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-phenoxyacetamide
CID 963929
(2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea
CID 135692456
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
2-(3,5-dimethylphenoxy)-N-(2-hydroxy-1-pentylindol-3-yl)iminoacetamide
CID 135726406
1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea
CID 2341281
tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate
CID 135881483
(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 953934
1-(1-benzyl-2-hydroxyindol-3-yl)iminoguanidine
CID 135754944
N-[1-(2-ethoxyethyl)-2-hydroxyindol-3-yl]imino-3,4-dimethoxybenzamide
CID 135710555

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea?
The IUPAC name of [2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea (CID 135629735) is [2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea.
What is the SMILES notation for [2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea?
The canonical SMILES for [2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea is NC(=S)/N=N/c1c(O)n(CCCOc2ccccc2)c2ccccc12.
What is the InChIKey of [2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea?
The InChIKey is PPJNLOFWRADBBJ-QZQOTICOSA-N. The full InChI is InChI=1S/C18H18N4O2S/c19-18(25)21-20-16-14-9-4-5-10-15(14)22(17(16)23)11-6-12-24-13-7-2-1-3-8-13/h1-5,7-10,23H,6,11-12H2,(H2,19,25)/b21-20+.
What are the key properties of [2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea?
[2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea has a molecular weight of 354.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea is sourced from PubChem (CID 135629735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).