1-benzyl-3-naphthalen-1-ylthiourea

C18H16N2S — CID 676338

IUPAC1-benzyl-3-naphthalen-1-ylthiourea
SMILESS=C(NCc1ccccc1)Nc1cccc2ccccc12
InChIInChI=1S/C18H16N2S/c21-18(19-13-14-7-2-1-3-8-14)20-17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2,(H2,19,20,21)
InChIKeyYLVKRWMFSLEQPO-UHFFFAOYSA-N
MW292.41 g/mol
LogP4.33
Rot. Bonds3

About 1-benzyl-3-naphthalen-1-ylthiourea

1-benzyl-3-naphthalen-1-ylthiourea (PubChem CID 676338) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-benzyl-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-benzyl-3-naphthalen-1-ylthiourea
PubChem CID676338
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name1-benzyl-3-naphthalen-1-ylthiourea
SMILESS=C(NCc1ccccc1)Nc1cccc2ccccc12
InChIInChI=1S/C18H16N2S/c21-18(19-13-14-7-2-1-3-8-14)20-17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2,(H2,19,20,21)
InChIKeyYLVKRWMFSLEQPO-UHFFFAOYSA-N
XLogP4.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 54.33
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-benzyl-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-benzyl-3-naphthalen-1-ylthiourea (CID 676338) is 1-benzyl-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-benzyl-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-benzyl-3-naphthalen-1-ylthiourea is S=C(NCc1ccccc1)Nc1cccc2ccccc12.
What is the InChIKey of 1-benzyl-3-naphthalen-1-ylthiourea?
The InChIKey is YLVKRWMFSLEQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c21-18(19-13-14-7-2-1-3-8-14)20-17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2,(H2,19,20,21).
What are the key properties of 1-benzyl-3-naphthalen-1-ylthiourea?
1-benzyl-3-naphthalen-1-ylthiourea has a molecular weight of 292.41 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 676338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).