(1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea

C21H21N3OS — CID 88850743

IUPAC(1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)/N=C(\Cc1cccc2ccccc12)Nc1ccccc1
InChIInChI=1S/C21H21N3OS/c25-14-13-22-21(26)24-20(23-18-10-2-1-3-11-18)15-17-9-6-8-16-7-4-5-12-19(16)17/h1-12,25H,13-15H2,(H2,22,23,24,26)
InChIKeyVHGLCLWQQCGPSO-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.76
Rot. Bonds5

About (1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea

(1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea (PubChem CID 88850743) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name(1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea
PubChem CID88850743
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)/N=C(\Cc1cccc2ccccc12)Nc1ccccc1
InChIInChI=1S/C21H21N3OS/c25-14-13-22-21(26)24-20(23-18-10-2-1-3-11-18)15-17-9-6-8-16-7-4-5-12-19(16)17/h1-12,25H,13-15H2,(H2,22,23,24,26)
InChIKeyVHGLCLWQQCGPSO-UHFFFAOYSA-N
XLogP3.76
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea?
The IUPAC name of (1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea (CID 88850743) is (1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for (1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for (1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea is OCCNC(=S)/N=C(\Cc1cccc2ccccc12)Nc1ccccc1.
What is the InChIKey of (1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea?
The InChIKey is VHGLCLWQQCGPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c25-14-13-22-21(26)24-20(23-18-10-2-1-3-11-18)15-17-9-6-8-16-7-4-5-12-19(16)17/h1-12,25H,13-15H2,(H2,22,23,24,26).
What are the key properties of (1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea?
(1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea has a molecular weight of 363.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(1-anilino-2-naphthalen-1-ylethylidene)-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 88850743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).