1-(3-methylphenyl)-3-naphthalen-1-ylthiourea

C18H16N2S — CID 2412448

IUPAC1-(3-methylphenyl)-3-naphthalen-1-ylthiourea
SMILESCc1cccc(NC(=S)Nc2cccc3ccccc23)c1
InChIInChI=1S/C18H16N2S/c1-13-6-4-9-15(12-13)19-18(21)20-17-11-5-8-14-7-2-3-10-16(14)17/h2-12H,1H3,(H2,19,20,21)
InChIKeyOACYRDDHQHRQLQ-UHFFFAOYSA-N
MW292.41 g/mol
LogP4.96
Rot. Bonds2

About 1-(3-methylphenyl)-3-naphthalen-1-ylthiourea

1-(3-methylphenyl)-3-naphthalen-1-ylthiourea (PubChem CID 2412448) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-naphthalen-1-ylthiourea
PubChem CID2412448
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name1-(3-methylphenyl)-3-naphthalen-1-ylthiourea
SMILESCc1cccc(NC(=S)Nc2cccc3ccccc23)c1
InChIInChI=1S/C18H16N2S/c1-13-6-4-9-15(12-13)19-18(21)20-17-11-5-8-14-7-2-3-10-16(14)17/h2-12H,1H3,(H2,19,20,21)
InChIKeyOACYRDDHQHRQLQ-UHFFFAOYSA-N
XLogP4.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 54.96
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-(3-methylphenyl)-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(3-methylphenyl)-3-naphthalen-1-ylthiourea (CID 2412448) is 1-(3-methylphenyl)-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-naphthalen-1-ylthiourea is Cc1cccc(NC(=S)Nc2cccc3ccccc23)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-naphthalen-1-ylthiourea?
The InChIKey is OACYRDDHQHRQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c1-13-6-4-9-15(12-13)19-18(21)20-17-11-5-8-14-7-2-3-10-16(14)17/h2-12H,1H3,(H2,19,20,21).
What are the key properties of 1-(3-methylphenyl)-3-naphthalen-1-ylthiourea?
1-(3-methylphenyl)-3-naphthalen-1-ylthiourea has a molecular weight of 292.41 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 2412448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).