cyclohex-3-en-1-ylthiourea

C7H12N2S — CID 89188284

IUPACcyclohex-3-en-1-ylthiourea
SMILESNC(=S)NC1CC=CCC1
InChIInChI=1S/C7H12N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H3,8,9,10)
InChIKeyPAYLZKCNAHSIIJ-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.93
Rot. Bonds1

About cyclohex-3-en-1-ylthiourea

cyclohex-3-en-1-ylthiourea (PubChem CID 89188284) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is cyclohex-3-en-1-ylthiourea.

Molecular Properties

Compound Namecyclohex-3-en-1-ylthiourea
PubChem CID89188284
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Namecyclohex-3-en-1-ylthiourea
SMILESNC(=S)NC1CC=CCC1
InChIInChI=1S/C7H12N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H3,8,9,10)
InChIKeyPAYLZKCNAHSIIJ-UHFFFAOYSA-N
XLogP0.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylthiourea?
The IUPAC name of cyclohex-3-en-1-ylthiourea (CID 89188284) is cyclohex-3-en-1-ylthiourea.
What is the SMILES notation for cyclohex-3-en-1-ylthiourea?
The canonical SMILES for cyclohex-3-en-1-ylthiourea is NC(=S)NC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-ylthiourea?
The InChIKey is PAYLZKCNAHSIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H3,8,9,10).
What are the key properties of cyclohex-3-en-1-ylthiourea?
cyclohex-3-en-1-ylthiourea has a molecular weight of 156.25 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylthiourea is sourced from PubChem (CID 89188284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).