pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate

C14H15N3OS — CID 4194424

IUPACpyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate
SMILESCOc1ccc(/N=C(\N)SCc2ccccn2)cc1
InChIInChI=1S/C14H15N3OS/c1-18-13-7-5-11(6-8-13)17-14(15)19-10-12-4-2-3-9-16-12/h2-9H,10H2,1H3,(H2,15,17)
InChIKeyFYGXUYJSSXOBBL-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.97
Rot. Bonds4

About pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate

pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate (PubChem CID 4194424) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate
PubChem CID4194424
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Namepyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate
SMILESCOc1ccc(/N=C(\N)SCc2ccccn2)cc1
InChIInChI=1S/C14H15N3OS/c1-18-13-7-5-11(6-8-13)17-14(15)19-10-12-4-2-3-9-16-12/h2-9H,10H2,1H3,(H2,15,17)
InChIKeyFYGXUYJSSXOBBL-UHFFFAOYSA-N
XLogP2.97
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate?
The IUPAC name of pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate (CID 4194424) is pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate?
The canonical SMILES for pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate is COc1ccc(/N=C(\N)SCc2ccccn2)cc1.
What is the InChIKey of pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate?
The InChIKey is FYGXUYJSSXOBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-18-13-7-5-11(6-8-13)17-14(15)19-10-12-4-2-3-9-16-12/h2-9H,10H2,1H3,(H2,15,17).
What are the key properties of pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate?
pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate has a molecular weight of 273.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 4194424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).