(1-benzyl-2-hydroxyindol-3-yl)iminothiourea

C16H14N4OS — CID 833000

IUPAC(1-benzyl-2-hydroxyindol-3-yl)iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H14N4OS/c17-16(22)19-18-14-12-8-4-5-9-13(12)20(15(14)21)10-11-6-2-1-3-7-11/h1-9,21H,10H2,(H2,17,22)/b19-18+
InChIKeyKQFHBNWGAOWPRO-VHEBQXMUSA-N
MW310.38 g/mol
LogP3.72
Rot. Bonds3

About (1-benzyl-2-hydroxyindol-3-yl)iminothiourea

(1-benzyl-2-hydroxyindol-3-yl)iminothiourea (PubChem CID 833000) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is (1-benzyl-2-hydroxyindol-3-yl)iminothiourea.

Molecular Properties

Compound Name(1-benzyl-2-hydroxyindol-3-yl)iminothiourea
PubChem CID833000
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name(1-benzyl-2-hydroxyindol-3-yl)iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H14N4OS/c17-16(22)19-18-14-12-8-4-5-9-13(12)20(15(14)21)10-11-6-2-1-3-7-11/h1-9,21H,10H2,(H2,17,22)/b19-18+
InChIKeyKQFHBNWGAOWPRO-VHEBQXMUSA-N
XLogP3.72
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2-hydroxyindol-3-yl)iminothiourea?
The IUPAC name of (1-benzyl-2-hydroxyindol-3-yl)iminothiourea (CID 833000) is (1-benzyl-2-hydroxyindol-3-yl)iminothiourea.
What is the SMILES notation for (1-benzyl-2-hydroxyindol-3-yl)iminothiourea?
The canonical SMILES for (1-benzyl-2-hydroxyindol-3-yl)iminothiourea is NC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (1-benzyl-2-hydroxyindol-3-yl)iminothiourea?
The InChIKey is KQFHBNWGAOWPRO-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H14N4OS/c17-16(22)19-18-14-12-8-4-5-9-13(12)20(15(14)21)10-11-6-2-1-3-7-11/h1-9,21H,10H2,(H2,17,22)/b19-18+.
What are the key properties of (1-benzyl-2-hydroxyindol-3-yl)iminothiourea?
(1-benzyl-2-hydroxyindol-3-yl)iminothiourea has a molecular weight of 310.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2-hydroxyindol-3-yl)iminothiourea is sourced from PubChem (CID 833000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).