(3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide

C8H12I2N4S2 — CID 67542569

IUPAC(3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
SMILESI.I.[H]/N=C(\N)Sc1cccc(S/C(N)=N/[H])c1
InChIInChI=1S/C8H10N4S2.2HI/c9-7(10)13-5-2-1-3-6(4-5)14-8(11)12;;/h1-4H,(H3,9,10)(H3,11,12);2*1H
InChIKeyDZGAVAYXQAKROY-UHFFFAOYSA-N
MW482.15 g/mol
LogP2.89
Rot. Bonds2

About (3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide

(3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide (PubChem CID 67542569) has the molecular formula C8H12I2N4S2 and a molecular weight of 482.15 g/mol. Its IUPAC name is (3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide.

Molecular Properties

Compound Name(3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
PubChem CID67542569
Molecular FormulaC8H12I2N4S2
Molecular Weight482.15 g/mol
Exact Mass481.86
IUPAC Name(3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
SMILESI.I.[H]/N=C(\N)Sc1cccc(S/C(N)=N/[H])c1
InChIInChI=1S/C8H10N4S2.2HI/c9-7(10)13-5-2-1-3-6(4-5)14-8(11)12;;/h1-4H,(H3,9,10)(H3,11,12);2*1H
InChIKeyDZGAVAYXQAKROY-UHFFFAOYSA-N
XLogP2.89
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.15
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide?
The IUPAC name of (3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide (CID 67542569) is (3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide.
What is the SMILES notation for (3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide?
The canonical SMILES for (3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide is I.I.[H]/N=C(\N)Sc1cccc(S/C(N)=N/[H])c1.
What is the InChIKey of (3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide?
The InChIKey is DZGAVAYXQAKROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S2.2HI/c9-7(10)13-5-2-1-3-6(4-5)14-8(11)12;;/h1-4H,(H3,9,10)(H3,11,12);2*1H.
What are the key properties of (3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide?
(3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide has a molecular weight of 482.15 g/mol, XLogP of 2.89, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide is sourced from PubChem (CID 67542569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).