(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide

C8H12I2N4S2 — CID 68874096

IUPAC(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
SMILESI.I.[H]/N=C(\N)Sc1ccccc1S/C(N)=N/[H]
InChIInChI=1S/C8H10N4S2.2HI/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12;;/h1-4H,(H3,9,10)(H3,11,12);2*1H
InChIKeyNDFNZPUQVBBOHX-UHFFFAOYSA-N
MW482.15 g/mol
LogP2.89
Rot. Bonds2

About (2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide

(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide (PubChem CID 68874096) has the molecular formula C8H12I2N4S2 and a molecular weight of 482.15 g/mol. Its IUPAC name is (2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide.

Molecular Properties

Compound Name(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
PubChem CID68874096
Molecular FormulaC8H12I2N4S2
Molecular Weight482.15 g/mol
Exact Mass481.86
IUPAC Name(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
SMILESI.I.[H]/N=C(\N)Sc1ccccc1S/C(N)=N/[H]
InChIInChI=1S/C8H10N4S2.2HI/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12;;/h1-4H,(H3,9,10)(H3,11,12);2*1H
InChIKeyNDFNZPUQVBBOHX-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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Related Compounds

(3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
CID 67542569
(1,4-dioxonaphthalen-2-yl) carbamimidothioate
CID 134894772
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
1-phenylethyl carbamimidothioate;hydrobromide
CID 17385237
(4-methylphenyl) carbamimidothioate;hydrochloride
CID 167442713
S-carbamimidoyl N-phenylcarbamothioate
CID 87475883
(3-phenylquinoxalin-2-yl) carbamimidothioate
CID 16753374
benzyl carbamimidothioate;hydron;iodide
CID 174804173
(3,4-dihydroxyphenyl) carbamimidothioate
CID 5268842
(3-methyl-2-pyridinyl) carbamimidothioate
CID 155230564
(2,5-dihydroxy-4-methoxyphenyl) carbamimidothioate
CID 45093322
[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate
CID 8830091

Frequently Asked Questions

What is the IUPAC name of (2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide?
The IUPAC name of (2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide (CID 68874096) is (2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide.
What is the SMILES notation for (2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide?
The canonical SMILES for (2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide is I.I.[H]/N=C(\N)Sc1ccccc1S/C(N)=N/[H].
What is the InChIKey of (2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide?
The InChIKey is NDFNZPUQVBBOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S2.2HI/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12;;/h1-4H,(H3,9,10)(H3,11,12);2*1H.
What are the key properties of (2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide?
(2-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 (2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide is sourced from PubChem (CID 68874096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).