1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea

C20H19N3OS — CID 76510926

IUPAC1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)N=C(Nc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C20H19N3OS/c24-14-13-21-20(25)23-19(22-16-9-2-1-3-10-16)18-12-6-8-15-7-4-5-11-17(15)18/h1-12,24H,13-14H2,(H2,21,22,23,25)
InChIKeyYSAHQZMUVDXWRW-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.57
Rot. Bonds4

About 1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea

1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea (PubChem CID 76510926) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea
PubChem CID76510926
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)N=C(Nc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C20H19N3OS/c24-14-13-21-20(25)23-19(22-16-9-2-1-3-10-16)18-12-6-8-15-7-4-5-11-17(15)18/h1-12,24H,13-14H2,(H2,21,22,23,25)
InChIKeyYSAHQZMUVDXWRW-UHFFFAOYSA-N
XLogP3.57
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.57
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 1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea (CID 76510926) is 1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea is OCCNC(=S)N=C(Nc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of 1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea?
The InChIKey is YSAHQZMUVDXWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c24-14-13-21-20(25)23-19(22-16-9-2-1-3-10-16)18-12-6-8-15-7-4-5-11-17(15)18/h1-12,24H,13-14H2,(H2,21,22,23,25).
What are the key properties of 1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea?
1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea has a molecular weight of 349.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 76510926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).