[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate

C16H16FN5O3S2 — CID 25070871

IUPAC[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1Oc1ccc([N+](=O)[O-])cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H16FN5O3S2/c17-11-1-3-13(9(5-11)7-26-15(18)19)25-14-4-2-12(22(23)24)6-10(14)8-27-16(20)21/h1-6H,7-8H2,(H3,18,19)(H3,20,21)
InChIKeyOHUAQALALMJPKJ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.78
Rot. Bonds7

About [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate

[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate (PubChem CID 25070871) has the molecular formula C16H16FN5O3S2 and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate
PubChem CID25070871
Molecular FormulaC16H16FN5O3S2
Molecular Weight409.47 g/mol
Exact Mass409.07
IUPAC Name[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1Oc1ccc([N+](=O)[O-])cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H16FN5O3S2/c17-11-1-3-13(9(5-11)7-26-15(18)19)25-14-4-2-12(22(23)24)6-10(14)8-27-16(20)21/h1-6H,7-8H2,(H3,18,19)(H3,20,21)
InChIKeyOHUAQALALMJPKJ-UHFFFAOYSA-N
XLogP3.78
TPSA152.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
CID 62706998
[5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate
CID 145480261
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide
CID 69238113
[2-(2-chloro-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 61030555
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623
[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]methanol
CID 103010830
O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate
CID 87559405
O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide
CID 87671995
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
[2-(2-fluorophenoxy)-5-nitrophenyl]methanol
CID 28964127
2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
CID 107089361
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827

Frequently Asked Questions

What is the IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate?
The IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate (CID 25070871) is [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate.
What is the SMILES notation for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate?
The canonical SMILES for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(F)ccc1Oc1ccc([N+](=O)[O-])cc1CS/C(N)=N/[H].
What is the InChIKey of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate?
The InChIKey is OHUAQALALMJPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3S2/c17-11-1-3-13(9(5-11)7-26-15(18)19)25-14-4-2-12(22(23)24)6-10(14)8-27-16(20)21/h1-6H,7-8H2,(H3,18,19)(H3,20,21).
What are the key properties of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate?
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate has a molecular weight of 409.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate is sourced from PubChem (CID 25070871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).