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

C16H19N3OS — CID 134130974

IUPAC[(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea
SMILESCCCCOc1ccc2cc(/C=N/NC(N)=S)ccc2c1
InChIInChI=1S/C16H19N3OS/c1-2-3-8-20-15-7-6-13-9-12(4-5-14(13)10-15)11-18-19-16(17)21/h4-7,9-11H,2-3,8H2,1H3,(H3,17,19,21)/b18-11+
InChIKeyZPLPYTZLPMYGIJ-WOJGMQOQSA-N
MW301.42 g/mol
LogP3.19
Rot. Bonds6

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

[(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea (PubChem CID 134130974) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is [(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea
PubChem CID134130974
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name[(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea
SMILESCCCCOc1ccc2cc(/C=N/NC(N)=S)ccc2c1
InChIInChI=1S/C16H19N3OS/c1-2-3-8-20-15-7-6-13-9-12(4-5-14(13)10-15)11-18-19-16(17)21/h4-7,9-11H,2-3,8H2,1H3,(H3,17,19,21)/b18-11+
InChIKeyZPLPYTZLPMYGIJ-WOJGMQOQSA-N
XLogP3.19
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea (CID 134130974) is [(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea is CCCCOc1ccc2cc(/C=N/NC(N)=S)ccc2c1.
What is the InChIKey of [(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea?
The InChIKey is ZPLPYTZLPMYGIJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-3-8-20-15-7-6-13-9-12(4-5-14(13)10-15)11-18-19-16(17)21/h4-7,9-11H,2-3,8H2,1H3,(H3,17,19,21)/b18-11+.
What are the key properties of [(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea?
[(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea has a molecular weight of 301.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 134130974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).