[5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea

C11H10Cl2N4OS — CID 794924

IUPAC[5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(CCCl)c2ccc(Cl)cc12
InChIInChI=1S/C11H10Cl2N4OS/c12-3-4-17-8-2-1-6(13)5-7(8)9(10(17)18)15-16-11(14)19/h1-2,5,18H,3-4H2,(H2,14,19)/b16-15+
InChIKeyRUWYGVDBLMPHPH-FOCLMDBBSA-N
MW317.20 g/mol
LogP3.57
Rot. Bonds3

About [5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea

[5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea (PubChem CID 794924) has the molecular formula C11H10Cl2N4OS and a molecular weight of 317.20 g/mol. Its IUPAC name is [5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea.

Molecular Properties

Compound Name[5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea
PubChem CID794924
Molecular FormulaC11H10Cl2N4OS
Molecular Weight317.20 g/mol
Exact Mass316.00
IUPAC Name[5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(CCCl)c2ccc(Cl)cc12
InChIInChI=1S/C11H10Cl2N4OS/c12-3-4-17-8-2-1-6(13)5-7(8)9(10(17)18)15-16-11(14)19/h1-2,5,18H,3-4H2,(H2,14,19)/b16-15+
InChIKeyRUWYGVDBLMPHPH-FOCLMDBBSA-N
XLogP3.57
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 [5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea?
The IUPAC name of [5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea (CID 794924) is [5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea.
What is the SMILES notation for [5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea?
The canonical SMILES for [5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea is NC(=S)/N=N/c1c(O)n(CCCl)c2ccc(Cl)cc12.
What is the InChIKey of [5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea?
The InChIKey is RUWYGVDBLMPHPH-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H10Cl2N4OS/c12-3-4-17-8-2-1-6(13)5-7(8)9(10(17)18)15-16-11(14)19/h1-2,5,18H,3-4H2,(H2,14,19)/b16-15+.
What are the key properties of [5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea?
[5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea has a molecular weight of 317.20 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-(2-chloroethyl)-2-hydroxyindol-3-yl]iminothiourea is sourced from PubChem (CID 794924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).