methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate

C10H15N3S — CID 14126562

IUPACmethyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate
SMILESCS/C(N)=N\CCCc1ccccn1
InChIInChI=1S/C10H15N3S/c1-14-10(11)13-8-4-6-9-5-2-3-7-12-9/h2-3,5,7H,4,6,8H2,1H3,(H2,11,13)
InChIKeyYSBJIFFZKMXIFN-UHFFFAOYSA-N
MW209.32 g/mol
LogP1.69
Rot. Bonds4

About methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate

methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate (PubChem CID 14126562) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate
PubChem CID14126562
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Namemethyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate
SMILESCS/C(N)=N\CCCc1ccccn1
InChIInChI=1S/C10H15N3S/c1-14-10(11)13-8-4-6-9-5-2-3-7-12-9/h2-3,5,7H,4,6,8H2,1H3,(H2,11,13)
InChIKeyYSBJIFFZKMXIFN-UHFFFAOYSA-N
XLogP1.69
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate?
The IUPAC name of methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate (CID 14126562) is methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate?
The canonical SMILES for methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate is CS/C(N)=N\CCCc1ccccn1.
What is the InChIKey of methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate?
The InChIKey is YSBJIFFZKMXIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-14-10(11)13-8-4-6-9-5-2-3-7-12-9/h2-3,5,7H,4,6,8H2,1H3,(H2,11,13).
What are the key properties of methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate?
methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate has a molecular weight of 209.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(3-pyridin-2-ylpropyl)carbamimidothioate is sourced from PubChem (CID 14126562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).