[N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate

C24H20FN5OS — CID 143670739

IUPAC[N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate
SMILES[H]/N=C/S/C(N)=N/C(=O)CC(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1
InChIInChI=1S/C24H20FN5OS/c25-19-9-6-17(7-10-19)23-21-11-8-18(13-30(21)15-28-23)20(16-4-2-1-3-5-16)12-22(31)29-24(27)32-14-26/h1-11,13-15,20,26H,12H2,(H2,27,29,31)/b26-14+
InChIKeyBOTZZYFGTHGGMH-VULFUBBASA-N
MW445.52 g/mol
LogP4.84
Rot. Bonds6

About [N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate

[N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate (PubChem CID 143670739) has the molecular formula C24H20FN5OS and a molecular weight of 445.52 g/mol. Its IUPAC name is [N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate.

Molecular Properties

Compound Name[N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate
PubChem CID143670739
Molecular FormulaC24H20FN5OS
Molecular Weight445.52 g/mol
Exact Mass445.14
IUPAC Name[N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate
SMILES[H]/N=C/S/C(N)=N/C(=O)CC(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1
InChIInChI=1S/C24H20FN5OS/c25-19-9-6-17(7-10-19)23-21-11-8-18(13-30(21)15-28-23)20(16-4-2-1-3-5-16)12-22(31)29-24(27)32-14-26/h1-11,13-15,20,26H,12H2,(H2,27,29,31)/b26-14+
InChIKeyBOTZZYFGTHGGMH-VULFUBBASA-N
XLogP4.84
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
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 [N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate?
The IUPAC name of [N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate (CID 143670739) is [N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate.
What is the SMILES notation for [N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate?
The canonical SMILES for [N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate is [H]/N=C/S/C(N)=N/C(=O)CC(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1.
What is the InChIKey of [N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate?
The InChIKey is BOTZZYFGTHGGMH-VULFUBBASA-N. The full InChI is InChI=1S/C24H20FN5OS/c25-19-9-6-17(7-10-19)23-21-11-8-18(13-30(21)15-28-23)20(16-4-2-1-3-5-16)12-22(31)29-24(27)32-14-26/h1-11,13-15,20,26H,12H2,(H2,27,29,31)/b26-14+.
What are the key properties of [N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate?
[N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate has a molecular weight of 445.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-3-phenylpropanoyl]carbamimidoyl] methanimidothioate is sourced from PubChem (CID 143670739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).