1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea

C15H12N4O2S — CID 747582

IUPAC1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea
SMILESOc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1
InChIInChI=1S/C15H12N4O2S/c20-10-5-3-4-9(8-10)16-15(22)19-18-13-11-6-1-2-7-12(11)17-14(13)21/h1-8,17,20-21H,(H,16,22)/b19-18+
InChIKeySHCOKJXUBHABPM-VHEBQXMUSA-N
MW312.35 g/mol
LogP4.06
Rot. Bonds2

About 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea

1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea (PubChem CID 747582) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea
PubChem CID747582
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea
SMILESOc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1
InChIInChI=1S/C15H12N4O2S/c20-10-5-3-4-9(8-10)16-15(22)19-18-13-11-6-1-2-7-12(11)17-14(13)21/h1-8,17,20-21H,(H,16,22)/b19-18+
InChIKeySHCOKJXUBHABPM-VHEBQXMUSA-N
XLogP4.06
TPSA93.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.06
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea?
The IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea (CID 747582) is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea?
The canonical SMILES for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea is Oc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1.
What is the InChIKey of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea?
The InChIKey is SHCOKJXUBHABPM-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-10-5-3-4-9(8-10)16-15(22)19-18-13-11-6-1-2-7-12(11)17-14(13)21/h1-8,17,20-21H,(H,16,22)/b19-18+.
What are the key properties of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea?
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea has a molecular weight of 312.35 g/mol, XLogP of 4.06, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-hydroxyphenyl)thiourea is sourced from PubChem (CID 747582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).