1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide

C11H26IN3S — CID 111628817

IUPAC1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCCCSC.I
InChIInChI=1S/C11H25N3S.HI/c1-4-8-13-11(12-5-2)14-9-6-7-10-15-3;/h4-10H2,1-3H3,(H2,12,13,14);1H
InChIKeyBFXSORXSYSJRHL-UHFFFAOYSA-N
MW359.32 g/mol
LogP2.71
Rot. Bonds8

About 1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide

1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide (PubChem CID 111628817) has the molecular formula C11H26IN3S and a molecular weight of 359.32 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
PubChem CID111628817
Molecular FormulaC11H26IN3S
Molecular Weight359.32 g/mol
Exact Mass359.09
IUPAC Name1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCCCSC.I
InChIInChI=1S/C11H25N3S.HI/c1-4-8-13-11(12-5-2)14-9-6-7-10-15-3;/h4-10H2,1-3H3,(H2,12,13,14);1H
InChIKeyBFXSORXSYSJRHL-UHFFFAOYSA-N
XLogP2.71
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545
1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987490
1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111626252
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine
CID 111627076
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628716
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111986194
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111637937
1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111769514
N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111626478

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide (CID 111628817) is 1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide is CCC/N=C(\NCC)NCCCCSC.I.
What is the InChIKey of 1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide?
The InChIKey is BFXSORXSYSJRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3S.HI/c1-4-8-13-11(12-5-2)14-9-6-7-10-15-3;/h4-10H2,1-3H3,(H2,12,13,14);1H.
What are the key properties of 1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide?
1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide has a molecular weight of 359.32 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide is sourced from PubChem (CID 111628817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).