(E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea

C9H6Cl2N4OS — CID 135799272

IUPAC(E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea
SMILESNC(=S)/N=N/c1[nH]c(O)c2c(Cl)cc(Cl)cc12
InChIInChI=1S/C9H6Cl2N4OS/c10-3-1-4-6(5(11)2-3)8(16)13-7(4)14-15-9(12)17/h1-2,13,16H,(H2,12,17)/b15-14+
InChIKeyLFAZPARIQUBYRS-CCEZHUSRSA-N
MW289.15 g/mol
LogP3.51
Rot. Bonds1

About (E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea

(E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea (PubChem CID 135799272) has the molecular formula C9H6Cl2N4OS and a molecular weight of 289.15 g/mol. Its IUPAC name is (E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea.

Molecular Properties

Compound Name(E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea
PubChem CID135799272
Molecular FormulaC9H6Cl2N4OS
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC Name(E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea
SMILESNC(=S)/N=N/c1[nH]c(O)c2c(Cl)cc(Cl)cc12
InChIInChI=1S/C9H6Cl2N4OS/c10-3-1-4-6(5(11)2-3)8(16)13-7(4)14-15-9(12)17/h1-2,13,16H,(H2,12,17)/b15-14+
InChIKeyLFAZPARIQUBYRS-CCEZHUSRSA-N
XLogP3.51
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 53.51
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 (E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea?
The IUPAC name of (E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea (CID 135799272) is (E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea.
What is the SMILES notation for (E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea?
The canonical SMILES for (E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea is NC(=S)/N=N/c1[nH]c(O)c2c(Cl)cc(Cl)cc12.
What is the InChIKey of (E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea?
The InChIKey is LFAZPARIQUBYRS-CCEZHUSRSA-N. The full InChI is InChI=1S/C9H6Cl2N4OS/c10-3-1-4-6(5(11)2-3)8(16)13-7(4)14-15-9(12)17/h1-2,13,16H,(H2,12,17)/b15-14+.
What are the key properties of (E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea?
(E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea has a molecular weight of 289.15 g/mol, XLogP of 3.51, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(4,6-dichloro-3-hydroxy-2H-isoindol-1-yl)iminothiourea is sourced from PubChem (CID 135799272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).