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

C14H14FN3OS — CID 6340050

IUPAC(4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate
SMILESCOc1ccnc(CS/C(N)=N/c2ccc(F)cc2)c1
InChIInChI=1S/C14H14FN3OS/c1-19-13-6-7-17-12(8-13)9-20-14(16)18-11-4-2-10(15)3-5-11/h2-8H,9H2,1H3,(H2,16,18)
InChIKeyYJWHVOYDCDVSBE-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.11
Rot. Bonds4

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

(4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate (PubChem CID 6340050) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is (4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name(4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate
PubChem CID6340050
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name(4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate
SMILESCOc1ccnc(CS/C(N)=N/c2ccc(F)cc2)c1
InChIInChI=1S/C14H14FN3OS/c1-19-13-6-7-17-12(8-13)9-20-14(16)18-11-4-2-10(15)3-5-11/h2-8H,9H2,1H3,(H2,16,18)
InChIKeyYJWHVOYDCDVSBE-UHFFFAOYSA-N
XLogP3.11
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.11
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 (4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate?
The IUPAC name of (4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate (CID 6340050) is (4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate.
What is the SMILES notation for (4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate?
The canonical SMILES for (4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate is COc1ccnc(CS/C(N)=N/c2ccc(F)cc2)c1.
What is the InChIKey of (4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate?
The InChIKey is YJWHVOYDCDVSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-19-13-6-7-17-12(8-13)9-20-14(16)18-11-4-2-10(15)3-5-11/h2-8H,9H2,1H3,(H2,16,18).
What are the key properties of (4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate?
(4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate has a molecular weight of 291.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 6340050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).