[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide

C16H18Br2FN5O2S3 — CID 69238113

IUPAC[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCc1cc(F)ccc1Sc1c(CS/C(N)=N/[H])cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN5O2S3.2BrH/c17-11-4-5-13(10(6-11)8-26-16(20)21)27-14-9(7-25-15(18)19)2-1-3-12(14)22(23)24;;/h1-6H,7-8H2,(H3,18,19)(H3,20,21);2*1H
InChIKeyWPGCMLWUHSJILK-UHFFFAOYSA-N
MW587.36 g/mol
LogP5.29
Rot. Bonds7

About [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide

[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide (PubChem CID 69238113) has the molecular formula C16H18Br2FN5O2S3 and a molecular weight of 587.36 g/mol. Its IUPAC name is [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide
PubChem CID69238113
Molecular FormulaC16H18Br2FN5O2S3
Molecular Weight587.36 g/mol
Exact Mass584.90
IUPAC Name[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCc1cc(F)ccc1Sc1c(CS/C(N)=N/[H])cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN5O2S3.2BrH/c17-11-4-5-13(10(6-11)8-26-16(20)21)27-14-9(7-25-15(18)19)2-1-3-12(14)22(23)24;;/h1-6H,7-8H2,(H3,18,19)(H3,20,21);2*1H
InChIKeyWPGCMLWUHSJILK-UHFFFAOYSA-N
XLogP5.29
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.36
LogP ≤ 55.29
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-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate
CID 25070871
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
CID 158370051
[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
CID 25069583
O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate
CID 87558984
(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate
CID 3523091
(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 107353670
(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
CID 134117528
3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 81285962
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]phenol
CID 62028196
(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360621

Frequently Asked Questions

What is the IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide?
The IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide (CID 69238113) is [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide.
What is the SMILES notation for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide?
The canonical SMILES for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)SCc1cc(F)ccc1Sc1c(CS/C(N)=N/[H])cccc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide?
The InChIKey is WPGCMLWUHSJILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S3.2BrH/c17-11-4-5-13(10(6-11)8-26-16(20)21)27-14-9(7-25-15(18)19)2-1-3-12(14)22(23)24;;/h1-6H,7-8H2,(H3,18,19)(H3,20,21);2*1H.
What are the key properties of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide?
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide has a molecular weight of 587.36 g/mol, XLogP of 5.29, 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-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide is sourced from PubChem (CID 69238113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).