2,3-dihydropyridin-3-ylthiourea

C6H9N3S — CID 149418814

IUPAC2,3-dihydropyridin-3-ylthiourea
SMILESNC(=S)NC1C=CC=NC1
InChIInChI=1S/C6H9N3S/c7-6(10)9-5-2-1-3-8-4-5/h1-3,5H,4H2,(H3,7,9,10)
InChIKeyYSSHHUPTLFGGAQ-UHFFFAOYSA-N
MW155.23 g/mol
LogP-0.17
Rot. Bonds1

About 2,3-dihydropyridin-3-ylthiourea

2,3-dihydropyridin-3-ylthiourea (PubChem CID 149418814) has the molecular formula C6H9N3S and a molecular weight of 155.23 g/mol. Its IUPAC name is 2,3-dihydropyridin-3-ylthiourea.

Molecular Properties

Compound Name2,3-dihydropyridin-3-ylthiourea
PubChem CID149418814
Molecular FormulaC6H9N3S
Molecular Weight155.23 g/mol
Exact Mass155.05
IUPAC Name2,3-dihydropyridin-3-ylthiourea
SMILESNC(=S)NC1C=CC=NC1
InChIInChI=1S/C6H9N3S/c7-6(10)9-5-2-1-3-8-4-5/h1-3,5H,4H2,(H3,7,9,10)
InChIKeyYSSHHUPTLFGGAQ-UHFFFAOYSA-N
XLogP-0.17
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.23
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,3-dihydropyridin-3-ylthiourea?
The IUPAC name of 2,3-dihydropyridin-3-ylthiourea (CID 149418814) is 2,3-dihydropyridin-3-ylthiourea.
What is the SMILES notation for 2,3-dihydropyridin-3-ylthiourea?
The canonical SMILES for 2,3-dihydropyridin-3-ylthiourea is NC(=S)NC1C=CC=NC1.
What is the InChIKey of 2,3-dihydropyridin-3-ylthiourea?
The InChIKey is YSSHHUPTLFGGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S/c7-6(10)9-5-2-1-3-8-4-5/h1-3,5H,4H2,(H3,7,9,10).
What are the key properties of 2,3-dihydropyridin-3-ylthiourea?
2,3-dihydropyridin-3-ylthiourea has a molecular weight of 155.23 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydropyridin-3-ylthiourea is sourced from PubChem (CID 149418814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).