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

C16H17BrFN5O2S3 — CID 62706510

IUPAC[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1cc(F)ccc1Sc1c(CS/C(N)=N/[H])cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN5O2S3.BrH/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);1H
InChIKeyOLKKKCAZVVDVPJ-UHFFFAOYSA-N
MW506.45 g/mol
LogP4.72
Rot. Bonds7

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

[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide (PubChem CID 62706510) has the molecular formula C16H17BrFN5O2S3 and a molecular weight of 506.45 g/mol. Its IUPAC name is [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide
PubChem CID62706510
Molecular FormulaC16H17BrFN5O2S3
Molecular Weight506.45 g/mol
Exact Mass504.97
IUPAC Name[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1cc(F)ccc1Sc1c(CS/C(N)=N/[H])cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN5O2S3.BrH/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);1H
InChIKeyOLKKKCAZVVDVPJ-UHFFFAOYSA-N
XLogP4.72
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide?
The IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide (CID 62706510) is [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide?
The canonical SMILES for [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide is 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;hydrobromide?
The InChIKey is OLKKKCAZVVDVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S3.BrH/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);1H.
What are the key properties of [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide?
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;hydrobromide has a molecular weight of 506.45 g/mol, XLogP of 4.72, 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;hydrobromide is sourced from PubChem (CID 62706510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).