[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide

C16H20Br2N4S3 — CID 69046479

IUPAC[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCc1ccccc1Sc1ccccc1CS/C(N)=N/[H]
InChIInChI=1S/C16H18N4S3.2BrH/c17-15(18)21-9-11-5-1-3-7-13(11)23-14-8-4-2-6-12(14)10-22-16(19)20;;/h1-8H,9-10H2,(H3,17,18)(H3,19,20);2*1H
InChIKeyOWBIFXVARGKMDB-UHFFFAOYSA-N
MW524.37 g/mol
LogP5.25
Rot. Bonds6

About [2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide

[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide (PubChem CID 69046479) has the molecular formula C16H20Br2N4S3 and a molecular weight of 524.37 g/mol. Its IUPAC name is [2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
PubChem CID69046479
Molecular FormulaC16H20Br2N4S3
Molecular Weight524.37 g/mol
Exact Mass521.92
IUPAC Name[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCc1ccccc1Sc1ccccc1CS/C(N)=N/[H]
InChIInChI=1S/C16H18N4S3.2BrH/c17-15(18)21-9-11-5-1-3-7-13(11)23-14-8-4-2-6-12(14)10-22-16(19)20;;/h1-8H,9-10H2,(H3,17,18)(H3,19,20);2*1H
InChIKeyOWBIFXVARGKMDB-UHFFFAOYSA-N
XLogP5.25
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
CID 25069583
[2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate
CID 25074301
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481
benzyl carbamimidothioate;hydron;iodide
CID 174804173
[4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate
CID 155019877
4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide
CID 25071816
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360621
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623

Frequently Asked Questions

What is the IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide?
The IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide (CID 69046479) is [2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide.
What is the SMILES notation for [2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide?
The canonical SMILES for [2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)SCc1ccccc1Sc1ccccc1CS/C(N)=N/[H].
What is the InChIKey of [2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide?
The InChIKey is OWBIFXVARGKMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S3.2BrH/c17-15(18)21-9-11-5-1-3-7-13(11)23-14-8-4-2-6-12(14)10-22-16(19)20;;/h1-8H,9-10H2,(H3,17,18)(H3,19,20);2*1H.
What are the key properties of [2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide?
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide has a molecular weight of 524.37 g/mol, XLogP of 5.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide is sourced from PubChem (CID 69046479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).