[1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate

C16H14FN3S — CID 2049424

IUPAC[1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate
SMILES[H]/N=C(\N)Sc1cn(Cc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C16H14FN3S/c17-12-5-3-4-11(8-12)9-20-10-15(21-16(18)19)13-6-1-2-7-14(13)20/h1-8,10H,9H2,(H3,18,19)
InChIKeyPHBFENKFWFSVGN-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.81
Rot. Bonds3

About [1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate

[1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate (PubChem CID 2049424) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate
PubChem CID2049424
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name[1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate
SMILES[H]/N=C(\N)Sc1cn(Cc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C16H14FN3S/c17-12-5-3-4-11(8-12)9-20-10-15(21-16(18)19)13-6-1-2-7-14(13)20/h1-8,10H,9H2,(H3,18,19)
InChIKeyPHBFENKFWFSVGN-UHFFFAOYSA-N
XLogP3.81
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate?
The IUPAC name of [1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate (CID 2049424) is [1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate is [H]/N=C(\N)Sc1cn(Cc2cccc(F)c2)c2ccccc12.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate?
The InChIKey is PHBFENKFWFSVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c17-12-5-3-4-11(8-12)9-20-10-15(21-16(18)19)13-6-1-2-7-14(13)20/h1-8,10H,9H2,(H3,18,19).
What are the key properties of [1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate?
[1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate has a molecular weight of 299.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]indol-3-yl] carbamimidothioate is sourced from PubChem (CID 2049424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).