1-(4-methoxynaphthalen-1-yl)-3-methylthiourea

C13H14N2OS — CID 3003857

IUPAC1-(4-methoxynaphthalen-1-yl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(OC)c2ccccc12
InChIInChI=1S/C13H14N2OS/c1-14-13(17)15-11-7-8-12(16-2)10-6-4-3-5-9(10)11/h3-8H,1-2H3,(H2,14,15,17)
InChIKeyRLLMLSPAIJAIPD-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.76
Rot. Bonds2

About 1-(4-methoxynaphthalen-1-yl)-3-methylthiourea

1-(4-methoxynaphthalen-1-yl)-3-methylthiourea (PubChem CID 3003857) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-(4-methoxynaphthalen-1-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(4-methoxynaphthalen-1-yl)-3-methylthiourea
PubChem CID3003857
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name1-(4-methoxynaphthalen-1-yl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(OC)c2ccccc12
InChIInChI=1S/C13H14N2OS/c1-14-13(17)15-11-7-8-12(16-2)10-6-4-3-5-9(10)11/h3-8H,1-2H3,(H2,14,15,17)
InChIKeyRLLMLSPAIJAIPD-UHFFFAOYSA-N
XLogP2.76
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxynaphthalen-1-yl)-3-methylthiourea?
The IUPAC name of 1-(4-methoxynaphthalen-1-yl)-3-methylthiourea (CID 3003857) is 1-(4-methoxynaphthalen-1-yl)-3-methylthiourea.
What is the SMILES notation for 1-(4-methoxynaphthalen-1-yl)-3-methylthiourea?
The canonical SMILES for 1-(4-methoxynaphthalen-1-yl)-3-methylthiourea is CNC(=S)Nc1ccc(OC)c2ccccc12.
What is the InChIKey of 1-(4-methoxynaphthalen-1-yl)-3-methylthiourea?
The InChIKey is RLLMLSPAIJAIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-14-13(17)15-11-7-8-12(16-2)10-6-4-3-5-9(10)11/h3-8H,1-2H3,(H2,14,15,17).
What are the key properties of 1-(4-methoxynaphthalen-1-yl)-3-methylthiourea?
1-(4-methoxynaphthalen-1-yl)-3-methylthiourea has a molecular weight of 246.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxynaphthalen-1-yl)-3-methylthiourea is sourced from PubChem (CID 3003857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).