cyclooctatetraenylthiourea

C9H10N2S — CID 123937209

IUPACcyclooctatetraenylthiourea
SMILESNC(=S)NC1=CC=CC=CC=C1
InChIInChI=1S/C9H10N2S/c10-9(12)11-8-6-4-2-1-3-5-7-8/h1-7H,(H3,10,11,12)
InChIKeyFANIGBKANALELD-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.39
Rot. Bonds1

About cyclooctatetraenylthiourea

cyclooctatetraenylthiourea (PubChem CID 123937209) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is cyclooctatetraenylthiourea.

Molecular Properties

Compound Namecyclooctatetraenylthiourea
PubChem CID123937209
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Namecyclooctatetraenylthiourea
SMILESNC(=S)NC1=CC=CC=CC=C1
InChIInChI=1S/C9H10N2S/c10-9(12)11-8-6-4-2-1-3-5-7-8/h1-7H,(H3,10,11,12)
InChIKeyFANIGBKANALELD-UHFFFAOYSA-N
XLogP1.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.39
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 cyclooctatetraenylthiourea?
The IUPAC name of cyclooctatetraenylthiourea (CID 123937209) is cyclooctatetraenylthiourea.
What is the SMILES notation for cyclooctatetraenylthiourea?
The canonical SMILES for cyclooctatetraenylthiourea is NC(=S)NC1=CC=CC=CC=C1.
What is the InChIKey of cyclooctatetraenylthiourea?
The InChIKey is FANIGBKANALELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c10-9(12)11-8-6-4-2-1-3-5-7-8/h1-7H,(H3,10,11,12).
What are the key properties of cyclooctatetraenylthiourea?
cyclooctatetraenylthiourea has a molecular weight of 178.26 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctatetraenylthiourea is sourced from PubChem (CID 123937209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).