pyridin-3-ylmethylthiourea

C7H9N3S — CID 2826565

IUPACpyridin-3-ylmethylthiourea
SMILESNC(=S)NCc1cccnc1
InChIInChI=1S/C7H9N3S/c8-7(11)10-5-6-2-1-3-9-4-6/h1-4H,5H2,(H3,8,10,11)
InChIKeyIDUGONKKOKQBPJ-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.41
Rot. Bonds2

About pyridin-3-ylmethylthiourea

pyridin-3-ylmethylthiourea (PubChem CID 2826565) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is pyridin-3-ylmethylthiourea.

Molecular Properties

Compound Namepyridin-3-ylmethylthiourea
PubChem CID2826565
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Namepyridin-3-ylmethylthiourea
SMILESNC(=S)NCc1cccnc1
InChIInChI=1S/C7H9N3S/c8-7(11)10-5-6-2-1-3-9-4-6/h1-4H,5H2,(H3,8,10,11)
InChIKeyIDUGONKKOKQBPJ-UHFFFAOYSA-N
XLogP0.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 50.41
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 pyridin-3-ylmethylthiourea?
The IUPAC name of pyridin-3-ylmethylthiourea (CID 2826565) is pyridin-3-ylmethylthiourea.
What is the SMILES notation for pyridin-3-ylmethylthiourea?
The canonical SMILES for pyridin-3-ylmethylthiourea is NC(=S)NCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethylthiourea?
The InChIKey is IDUGONKKOKQBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c8-7(11)10-5-6-2-1-3-9-4-6/h1-4H,5H2,(H3,8,10,11).
What are the key properties of pyridin-3-ylmethylthiourea?
pyridin-3-ylmethylthiourea has a molecular weight of 167.24 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethylthiourea is sourced from PubChem (CID 2826565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).