2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

C14H32N4S — CID 111345889

IUPAC2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCCN(CC)CC)NCCSC
InChIInChI=1S/C14H32N4S/c1-5-15-14(17-11-13-19-4)16-10-8-9-12-18(6-2)7-3/h5-13H2,1-4H3,(H2,15,16,17)
InChIKeyRGOVOKOQZMXHKP-UHFFFAOYSA-N
MW288.50 g/mol
LogP2.03
Rot. Bonds11

About 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345889) has the molecular formula C14H32N4S and a molecular weight of 288.50 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345889
Molecular FormulaC14H32N4S
Molecular Weight288.50 g/mol
Exact Mass288.23
IUPAC Name2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCCN(CC)CC)NCCSC
InChIInChI=1S/C14H32N4S/c1-5-15-14(17-11-13-19-4)16-10-8-9-12-18(6-2)7-3/h5-13H2,1-4H3,(H2,15,16,17)
InChIKeyRGOVOKOQZMXHKP-UHFFFAOYSA-N
XLogP2.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343884
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373575
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942097
2-[4-(diethylamino)butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925526
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111637938
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine
CID 111627076
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111637937
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110941028
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343741

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (CID 111345889) is 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\CCCCN(CC)CC)NCCSC.
What is the InChIKey of 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is RGOVOKOQZMXHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4S/c1-5-15-14(17-11-13-19-4)16-10-8-9-12-18(6-2)7-3/h5-13H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 288.50 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).