[2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate

C16H16IN5O2S2 — CID 89242440

IUPAC[2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(I)ccc1Oc1ccc(N=O)cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H16IN5O2S2/c17-11-1-3-13(9(5-11)7-25-15(18)19)24-14-4-2-12(22-23)6-10(14)8-26-16(20)21/h1-6H,7-8H2,(H3,18,19)(H3,20,21)
InChIKeyAUTQAUOXLPEFBI-UHFFFAOYSA-N
MW501.38 g/mol
LogP4.73
Rot. Bonds7

About [2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate

[2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate (PubChem CID 89242440) has the molecular formula C16H16IN5O2S2 and a molecular weight of 501.38 g/mol. Its IUPAC name is [2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate
PubChem CID89242440
Molecular FormulaC16H16IN5O2S2
Molecular Weight501.38 g/mol
Exact Mass500.98
IUPAC Name[2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(I)ccc1Oc1ccc(N=O)cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H16IN5O2S2/c17-11-1-3-13(9(5-11)7-25-15(18)19)24-14-4-2-12(22-23)6-10(14)8-26-16(20)21/h1-6H,7-8H2,(H3,18,19)(H3,20,21)
InChIKeyAUTQAUOXLPEFBI-UHFFFAOYSA-N
XLogP4.73
TPSA138.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 54.73
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate?
The IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate (CID 89242440) is [2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate.
What is the SMILES notation for [2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate?
The canonical SMILES for [2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(I)ccc1Oc1ccc(N=O)cc1CS/C(N)=N/[H].
What is the InChIKey of [2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate?
The InChIKey is AUTQAUOXLPEFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN5O2S2/c17-11-1-3-13(9(5-11)7-25-15(18)19)24-14-4-2-12(22-23)6-10(14)8-26-16(20)21/h1-6H,7-8H2,(H3,18,19)(H3,20,21).
What are the key properties of [2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate?
[2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate has a molecular weight of 501.38 g/mol, XLogP of 4.73, 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-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate is sourced from PubChem (CID 89242440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).