1,2-dihydroacenaphthylen-5-ylthiourea

C13H12N2S — CID 851719

IUPAC1,2-dihydroacenaphthylen-5-ylthiourea
SMILESNC(=S)Nc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C13H12N2S/c14-13(16)15-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2,(H3,14,15,16)
InChIKeyVRJVJRSTJQUELO-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.59
Rot. Bonds1

About 1,2-dihydroacenaphthylen-5-ylthiourea

1,2-dihydroacenaphthylen-5-ylthiourea (PubChem CID 851719) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 1,2-dihydroacenaphthylen-5-ylthiourea.

Molecular Properties

Compound Name1,2-dihydroacenaphthylen-5-ylthiourea
PubChem CID851719
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name1,2-dihydroacenaphthylen-5-ylthiourea
SMILESNC(=S)Nc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C13H12N2S/c14-13(16)15-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2,(H3,14,15,16)
InChIKeyVRJVJRSTJQUELO-UHFFFAOYSA-N
XLogP2.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.59
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 1,2-dihydroacenaphthylen-5-ylthiourea?
The IUPAC name of 1,2-dihydroacenaphthylen-5-ylthiourea (CID 851719) is 1,2-dihydroacenaphthylen-5-ylthiourea.
What is the SMILES notation for 1,2-dihydroacenaphthylen-5-ylthiourea?
The canonical SMILES for 1,2-dihydroacenaphthylen-5-ylthiourea is NC(=S)Nc1ccc2c3c(cccc13)CC2.
What is the InChIKey of 1,2-dihydroacenaphthylen-5-ylthiourea?
The InChIKey is VRJVJRSTJQUELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c14-13(16)15-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2,(H3,14,15,16).
What are the key properties of 1,2-dihydroacenaphthylen-5-ylthiourea?
1,2-dihydroacenaphthylen-5-ylthiourea has a molecular weight of 228.32 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroacenaphthylen-5-ylthiourea is sourced from PubChem (CID 851719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).