cyclohexa-1,5-dien-1-ylthiourea

C7H10N2S — CID 143834982

IUPACcyclohexa-1,5-dien-1-ylthiourea
SMILESNC(=S)NC1=CCCC=C1
InChIInChI=1S/C7H10N2S/c8-7(10)9-6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H3,8,9,10)
InChIKeyUKBJAZHFGTUBIH-UHFFFAOYSA-N
MW154.24 g/mol
LogP1.05
Rot. Bonds1

About cyclohexa-1,5-dien-1-ylthiourea

cyclohexa-1,5-dien-1-ylthiourea (PubChem CID 143834982) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylthiourea.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylthiourea
PubChem CID143834982
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC Namecyclohexa-1,5-dien-1-ylthiourea
SMILESNC(=S)NC1=CCCC=C1
InChIInChI=1S/C7H10N2S/c8-7(10)9-6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H3,8,9,10)
InChIKeyUKBJAZHFGTUBIH-UHFFFAOYSA-N
XLogP1.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 51.05
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 cyclohexa-1,5-dien-1-ylthiourea?
The IUPAC name of cyclohexa-1,5-dien-1-ylthiourea (CID 143834982) is cyclohexa-1,5-dien-1-ylthiourea.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylthiourea?
The canonical SMILES for cyclohexa-1,5-dien-1-ylthiourea is NC(=S)NC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylthiourea?
The InChIKey is UKBJAZHFGTUBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S/c8-7(10)9-6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H3,8,9,10).
What are the key properties of cyclohexa-1,5-dien-1-ylthiourea?
cyclohexa-1,5-dien-1-ylthiourea has a molecular weight of 154.24 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylthiourea is sourced from PubChem (CID 143834982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).