[(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea

C15H17N3OS — CID 10989825

IUPAC[(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C15H17N3OS/c1-3-14(17-18-15(16)20)12-5-4-11-9-13(19-2)7-6-10(11)8-12/h4-9H,3H2,1-2H3,(H3,16,18,20)/b17-14+
InChIKeyAGQBGLDVLXLETJ-SAPNQHFASA-N
MW287.39 g/mol
LogP2.80
Rot. Bonds4

About [(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea

[(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea (PubChem CID 10989825) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is [(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea
PubChem CID10989825
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name[(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C15H17N3OS/c1-3-14(17-18-15(16)20)12-5-4-11-9-13(19-2)7-6-10(11)8-12/h4-9H,3H2,1-2H3,(H3,16,18,20)/b17-14+
InChIKeyAGQBGLDVLXLETJ-SAPNQHFASA-N
XLogP2.80
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea?
The IUPAC name of [(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea (CID 10989825) is [(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea?
The canonical SMILES for [(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea is CC/C(=N\NC(N)=S)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of [(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea?
The InChIKey is AGQBGLDVLXLETJ-SAPNQHFASA-N. The full InChI is InChI=1S/C15H17N3OS/c1-3-14(17-18-15(16)20)12-5-4-11-9-13(19-2)7-6-10(11)8-12/h4-9H,3H2,1-2H3,(H3,16,18,20)/b17-14+.
What are the key properties of [(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea?
[(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea has a molecular weight of 287.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(6-methoxynaphthalen-2-yl)propylideneamino]thiourea is sourced from PubChem (CID 10989825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).