[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea

C13H13N3OS — CID 5331531

IUPAC[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(N)=S)c2ccccc12
InChIInChI=1S/C13H13N3OS/c1-17-12-7-6-9(8-15-16-13(14)18)10-4-2-3-5-11(10)12/h2-8H,1H3,(H3,14,16,18)/b15-8+
InChIKeyQAYVZBRXUBLTQQ-OVCLIPMQSA-N
MW259.33 g/mol
LogP2.02
Rot. Bonds3

About [(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea

[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea (PubChem CID 5331531) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is [(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea
PubChem CID5331531
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(N)=S)c2ccccc12
InChIInChI=1S/C13H13N3OS/c1-17-12-7-6-9(8-15-16-13(14)18)10-4-2-3-5-11(10)12/h2-8H,1H3,(H3,14,16,18)/b15-8+
InChIKeyQAYVZBRXUBLTQQ-OVCLIPMQSA-N
XLogP2.02
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.02
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)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea (CID 5331531) is [(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea is COc1ccc(/C=N/NC(N)=S)c2ccccc12.
What is the InChIKey of [(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea?
The InChIKey is QAYVZBRXUBLTQQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-17-12-7-6-9(8-15-16-13(14)18)10-4-2-3-5-11(10)12/h2-8H,1H3,(H3,14,16,18)/b15-8+.
What are the key properties of [(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea?
[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea has a molecular weight of 259.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-methoxynaphthalen-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 5331531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).