2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide

C12H19BrN4S2 — CID 23640919

IUPAC2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCc1cccc(CCS/C(N)=N/[H])c1
InChIInChI=1S/C12H18N4S2.BrH/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16;/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16);1H
InChIKeyJQJMOJGABKCQGF-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.60
Rot. Bonds6

About 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide

2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide (PubChem CID 23640919) has the molecular formula C12H19BrN4S2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide
PubChem CID23640919
Molecular FormulaC12H19BrN4S2
Molecular Weight363.35 g/mol
Exact Mass362.02
IUPAC Name2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCc1cccc(CCS/C(N)=N/[H])c1
InChIInChI=1S/C12H18N4S2.BrH/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16;/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16);1H
InChIKeyJQJMOJGABKCQGF-UHFFFAOYSA-N
XLogP2.60
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide?
The IUPAC name of 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide (CID 23640919) is 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide.
What is the SMILES notation for 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide?
The canonical SMILES for 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCCc1cccc(CCS/C(N)=N/[H])c1.
What is the InChIKey of 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide?
The InChIKey is JQJMOJGABKCQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2.BrH/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16;/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16);1H.
What are the key properties of 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide?
2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide has a molecular weight of 363.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 23640919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).