(4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate

C15H17N3O2S — CID 6340046

IUPAC(4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
SMILESCOc1ccnc(CS/C(N)=N/c2ccccc2OC)c1
InChIInChI=1S/C15H17N3O2S/c1-19-12-7-8-17-11(9-12)10-21-15(16)18-13-5-3-4-6-14(13)20-2/h3-9H,10H2,1-2H3,(H2,16,18)
InChIKeyCSNAEBHURXGNPM-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.98
Rot. Bonds5

About (4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate

(4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate (PubChem CID 6340046) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name(4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
PubChem CID6340046
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
SMILESCOc1ccnc(CS/C(N)=N/c2ccccc2OC)c1
InChIInChI=1S/C15H17N3O2S/c1-19-12-7-8-17-11(9-12)10-21-15(16)18-13-5-3-4-6-14(13)20-2/h3-9H,10H2,1-2H3,(H2,16,18)
InChIKeyCSNAEBHURXGNPM-UHFFFAOYSA-N
XLogP2.98
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
The IUPAC name of (4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate (CID 6340046) is (4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for (4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
The canonical SMILES for (4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate is COc1ccnc(CS/C(N)=N/c2ccccc2OC)c1.
What is the InChIKey of (4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
The InChIKey is CSNAEBHURXGNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-19-12-7-8-17-11(9-12)10-21-15(16)18-13-5-3-4-6-14(13)20-2/h3-9H,10H2,1-2H3,(H2,16,18).
What are the key properties of (4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
(4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate has a molecular weight of 303.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-pyridinyl)methyl N'-(2-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 6340046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).