1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide

C7H18BrN3S — CID 3028478

IUPAC1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide
SMILESBr.CCNC(=NCCS)NCC
InChIInChI=1S/C7H17N3S.BrH/c1-3-8-7(9-4-2)10-5-6-11;/h11H,3-6H2,1-2H3,(H2,8,9,10);1H
InChIKeyDNBKMKJJIFNDIK-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.07
Rot. Bonds4

About 1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide

1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide (PubChem CID 3028478) has the molecular formula C7H18BrN3S and a molecular weight of 256.21 g/mol. Its IUPAC name is 1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide.

Molecular Properties

Compound Name1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide
PubChem CID3028478
Molecular FormulaC7H18BrN3S
Molecular Weight256.21 g/mol
Exact Mass255.04
IUPAC Name1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide
SMILESBr.CCNC(=NCCS)NCC
InChIInChI=1S/C7H17N3S.BrH/c1-3-8-7(9-4-2)10-5-6-11;/h11H,3-6H2,1-2H3,(H2,8,9,10);1H
InChIKeyDNBKMKJJIFNDIK-UHFFFAOYSA-N
XLogP1.07
TPSA36.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide?
The IUPAC name of 1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide (CID 3028478) is 1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide.
What is the SMILES notation for 1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide?
The canonical SMILES for 1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide is Br.CCNC(=NCCS)NCC.
What is the InChIKey of 1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide?
The InChIKey is DNBKMKJJIFNDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S.BrH/c1-3-8-7(9-4-2)10-5-6-11;/h11H,3-6H2,1-2H3,(H2,8,9,10);1H.
What are the key properties of 1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide?
1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide has a molecular weight of 256.21 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-(2-sulfanylethyl)guanidine;hydrobromide is sourced from PubChem (CID 3028478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).