1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea

C22H17N5O3S — CID 4541469

IUPAC1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C22H17N5O3S/c28-21-20(24-25-22(31)23-17-11-5-7-13-19(17)27(29)30)16-10-4-6-12-18(16)26(21)14-15-8-2-1-3-9-15/h1-13,28H,14H2,(H,23,31)/b25-24+
InChIKeyCYLGSFYMYBLFAC-OCOZRVBESA-N
MW431.48 g/mol
LogP5.78
Rot. Bonds5

About 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea

1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea (PubChem CID 4541469) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
PubChem CID4541469
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC Name1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C22H17N5O3S/c28-21-20(24-25-22(31)23-17-11-5-7-13-19(17)27(29)30)16-10-4-6-12-18(16)26(21)14-15-8-2-1-3-9-15/h1-13,28H,14H2,(H,23,31)/b25-24+
InChIKeyCYLGSFYMYBLFAC-OCOZRVBESA-N
XLogP5.78
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea (CID 4541469) is 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea is O=[N+]([O-])c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea?
The InChIKey is CYLGSFYMYBLFAC-OCOZRVBESA-N. The full InChI is InChI=1S/C22H17N5O3S/c28-21-20(24-25-22(31)23-17-11-5-7-13-19(17)27(29)30)16-10-4-6-12-18(16)26(21)14-15-8-2-1-3-9-15/h1-13,28H,14H2,(H,23,31)/b25-24+.
What are the key properties of 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea?
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea has a molecular weight of 431.48 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 4541469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).