1-methyl-3-naphthalen-1-ylthiourea

C12H12N2S — CID 2266887

IUPAC1-methyl-3-naphthalen-1-ylthiourea
SMILESCNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C12H12N2S/c1-13-12(15)14-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,13,14,15)
InChIKeyVNYCNEZSUHRXMT-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.76
Rot. Bonds1

About 1-methyl-3-naphthalen-1-ylthiourea

1-methyl-3-naphthalen-1-ylthiourea (PubChem CID 2266887) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-methyl-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-methyl-3-naphthalen-1-ylthiourea
PubChem CID2266887
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name1-methyl-3-naphthalen-1-ylthiourea
SMILESCNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C12H12N2S/c1-13-12(15)14-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,13,14,15)
InChIKeyVNYCNEZSUHRXMT-UHFFFAOYSA-N
XLogP2.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-methyl-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-methyl-3-naphthalen-1-ylthiourea (CID 2266887) is 1-methyl-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-methyl-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-methyl-3-naphthalen-1-ylthiourea is CNC(=S)Nc1cccc2ccccc12.
What is the InChIKey of 1-methyl-3-naphthalen-1-ylthiourea?
The InChIKey is VNYCNEZSUHRXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-13-12(15)14-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,13,14,15).
What are the key properties of 1-methyl-3-naphthalen-1-ylthiourea?
1-methyl-3-naphthalen-1-ylthiourea has a molecular weight of 216.31 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 2266887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).