2-(4-sulfanylbutyl)guanidine;hydrobromide

C5H14BrN3S — CID 3028495

IUPAC2-(4-sulfanylbutyl)guanidine;hydrobromide
SMILESBr.NC(N)=NCCCCS
InChIInChI=1S/C5H13N3S.BrH/c6-5(7)8-3-1-2-4-9;/h9H,1-4H2,(H4,6,7,8);1H
InChIKeyFVSUEPCFPAXIFW-UHFFFAOYSA-N
MW228.16 g/mol
LogP0.55
Rot. Bonds4

About 2-(4-sulfanylbutyl)guanidine;hydrobromide

2-(4-sulfanylbutyl)guanidine;hydrobromide (PubChem CID 3028495) has the molecular formula C5H14BrN3S and a molecular weight of 228.16 g/mol. Its IUPAC name is 2-(4-sulfanylbutyl)guanidine;hydrobromide.

Molecular Properties

Compound Name2-(4-sulfanylbutyl)guanidine;hydrobromide
PubChem CID3028495
Molecular FormulaC5H14BrN3S
Molecular Weight228.16 g/mol
Exact Mass227.01
IUPAC Name2-(4-sulfanylbutyl)guanidine;hydrobromide
SMILESBr.NC(N)=NCCCCS
InChIInChI=1S/C5H13N3S.BrH/c6-5(7)8-3-1-2-4-9;/h9H,1-4H2,(H4,6,7,8);1H
InChIKeyFVSUEPCFPAXIFW-UHFFFAOYSA-N
XLogP0.55
TPSA64.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfanylbutyl)guanidine;hydrobromide?
The IUPAC name of 2-(4-sulfanylbutyl)guanidine;hydrobromide (CID 3028495) is 2-(4-sulfanylbutyl)guanidine;hydrobromide.
What is the SMILES notation for 2-(4-sulfanylbutyl)guanidine;hydrobromide?
The canonical SMILES for 2-(4-sulfanylbutyl)guanidine;hydrobromide is Br.NC(N)=NCCCCS.
What is the InChIKey of 2-(4-sulfanylbutyl)guanidine;hydrobromide?
The InChIKey is FVSUEPCFPAXIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S.BrH/c6-5(7)8-3-1-2-4-9;/h9H,1-4H2,(H4,6,7,8);1H.
What are the key properties of 2-(4-sulfanylbutyl)guanidine;hydrobromide?
2-(4-sulfanylbutyl)guanidine;hydrobromide has a molecular weight of 228.16 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylbutyl)guanidine;hydrobromide is sourced from PubChem (CID 3028495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).