[(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea

C14H15N3OS — CID 134131764

IUPAC[(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea
SMILESCCOc1ccc2cc(/C=N/NC(N)=S)ccc2c1
InChIInChI=1S/C14H15N3OS/c1-2-18-13-6-5-11-7-10(3-4-12(11)8-13)9-16-17-14(15)19/h3-9H,2H2,1H3,(H3,15,17,19)/b16-9+
InChIKeyAATNDZXPORHZQN-CXUHLZMHSA-N
MW273.36 g/mol
LogP2.41
Rot. Bonds4

About [(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea

[(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea (PubChem CID 134131764) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is [(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea
PubChem CID134131764
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name[(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea
SMILESCCOc1ccc2cc(/C=N/NC(N)=S)ccc2c1
InChIInChI=1S/C14H15N3OS/c1-2-18-13-6-5-11-7-10(3-4-12(11)8-13)9-16-17-14(15)19/h3-9H,2H2,1H3,(H3,15,17,19)/b16-9+
InChIKeyAATNDZXPORHZQN-CXUHLZMHSA-N
XLogP2.41
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.41
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)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea (CID 134131764) is [(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea is CCOc1ccc2cc(/C=N/NC(N)=S)ccc2c1.
What is the InChIKey of [(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea?
The InChIKey is AATNDZXPORHZQN-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-18-13-6-5-11-7-10(3-4-12(11)8-13)9-16-17-14(15)19/h3-9H,2H2,1H3,(H3,15,17,19)/b16-9+.
What are the key properties of [(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea?
[(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea has a molecular weight of 273.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 134131764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).