1,3-dinaphthalen-1-ylthiourea

C21H16N2S — CID 3034003

IUPAC1,3-dinaphthalen-1-ylthiourea
SMILESS=C(Nc1cccc2ccccc12)Nc1cccc2ccccc12
InChIInChI=1S/C21H16N2S/c24-21(22-19-13-5-9-15-7-1-3-11-17(15)19)23-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H,(H2,22,23,24)
InChIKeyVFCZSWPNOOGGAJ-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.80
Rot. Bonds2

About 1,3-dinaphthalen-1-ylthiourea

1,3-dinaphthalen-1-ylthiourea (PubChem CID 3034003) has the molecular formula C21H16N2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1,3-dinaphthalen-1-ylthiourea.

Molecular Properties

Compound Name1,3-dinaphthalen-1-ylthiourea
PubChem CID3034003
Molecular FormulaC21H16N2S
Molecular Weight328.44 g/mol
Exact Mass328.10
IUPAC Name1,3-dinaphthalen-1-ylthiourea
SMILESS=C(Nc1cccc2ccccc12)Nc1cccc2ccccc12
InChIInChI=1S/C21H16N2S/c24-21(22-19-13-5-9-15-7-1-3-11-17(15)19)23-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H,(H2,22,23,24)
InChIKeyVFCZSWPNOOGGAJ-UHFFFAOYSA-N
XLogP5.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.80
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-dinaphthalen-1-ylthiourea?
The IUPAC name of 1,3-dinaphthalen-1-ylthiourea (CID 3034003) is 1,3-dinaphthalen-1-ylthiourea.
What is the SMILES notation for 1,3-dinaphthalen-1-ylthiourea?
The canonical SMILES for 1,3-dinaphthalen-1-ylthiourea is S=C(Nc1cccc2ccccc12)Nc1cccc2ccccc12.
What is the InChIKey of 1,3-dinaphthalen-1-ylthiourea?
The InChIKey is VFCZSWPNOOGGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2S/c24-21(22-19-13-5-9-15-7-1-3-11-17(15)19)23-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H,(H2,22,23,24).
What are the key properties of 1,3-dinaphthalen-1-ylthiourea?
1,3-dinaphthalen-1-ylthiourea has a molecular weight of 328.44 g/mol, XLogP of 5.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinaphthalen-1-ylthiourea is sourced from PubChem (CID 3034003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).