methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate

C13H13FN4OS — CID 162743614

IUPACmethyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate
SMILESCS/C(N)=N\C(=O)c1cccn1Cc1ccnc(F)c1
InChIInChI=1S/C13H13FN4OS/c1-20-13(15)17-12(19)10-3-2-6-18(10)8-9-4-5-16-11(14)7-9/h2-7H,8H2,1H3,(H2,15,17,19)
InChIKeyCHTLSFCSEBSTIV-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.89
Rot. Bonds3

About methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate

methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate (PubChem CID 162743614) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate
PubChem CID162743614
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Namemethyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate
SMILESCS/C(N)=N\C(=O)c1cccn1Cc1ccnc(F)c1
InChIInChI=1S/C13H13FN4OS/c1-20-13(15)17-12(19)10-3-2-6-18(10)8-9-4-5-16-11(14)7-9/h2-7H,8H2,1H3,(H2,15,17,19)
InChIKeyCHTLSFCSEBSTIV-UHFFFAOYSA-N
XLogP1.89
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate?
The IUPAC name of methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate (CID 162743614) is methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate?
The canonical SMILES for methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate is CS/C(N)=N\C(=O)c1cccn1Cc1ccnc(F)c1.
What is the InChIKey of methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate?
The InChIKey is CHTLSFCSEBSTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c1-20-13(15)17-12(19)10-3-2-6-18(10)8-9-4-5-16-11(14)7-9/h2-7H,8H2,1H3,(H2,15,17,19).
What are the key properties of methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate?
methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate has a molecular weight of 292.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]carbamimidothioate is sourced from PubChem (CID 162743614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).