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

C13H13N3S — CID 134139806

IUPAC[(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea
SMILESCc1ccc(/C=N/NC(N)=S)c2ccccc12
InChIInChI=1S/C13H13N3S/c1-9-6-7-10(8-15-16-13(14)17)12-5-3-2-4-11(9)12/h2-8H,1H3,(H3,14,16,17)/b15-8+
InChIKeyLSZUDOMKABQIIK-OVCLIPMQSA-N
MW243.34 g/mol
LogP2.32
Rot. Bonds2

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

[(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea (PubChem CID 134139806) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is [(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea
PubChem CID134139806
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name[(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea
SMILESCc1ccc(/C=N/NC(N)=S)c2ccccc12
InChIInChI=1S/C13H13N3S/c1-9-6-7-10(8-15-16-13(14)17)12-5-3-2-4-11(9)12/h2-8H,1H3,(H3,14,16,17)/b15-8+
InChIKeyLSZUDOMKABQIIK-OVCLIPMQSA-N
XLogP2.32
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze [(E)-(4-methylnaphthalen-1-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)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea (CID 134139806) is [(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea is Cc1ccc(/C=N/NC(N)=S)c2ccccc12.
What is the InChIKey of [(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea?
The InChIKey is LSZUDOMKABQIIK-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3S/c1-9-6-7-10(8-15-16-13(14)17)12-5-3-2-4-11(9)12/h2-8H,1H3,(H3,14,16,17)/b15-8+.
What are the key properties of [(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea?
[(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea has a molecular weight of 243.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-methylnaphthalen-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 134139806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).