1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine

C16H36N4S — CID 111627076

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCCSC)NCCN(C(C)C)C(C)C
InChIInChI=1S/C16H36N4S/c1-7-17-16(18-10-8-9-13-21-6)19-11-12-20(14(2)3)15(4)5/h14-15H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeyVQSCMIJBINHXTJ-UHFFFAOYSA-N
MW316.56 g/mol
LogP2.80
Rot. Bonds11

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627076) has the molecular formula C16H36N4S and a molecular weight of 316.56 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine
PubChem CID111627076
Molecular FormulaC16H36N4S
Molecular Weight316.56 g/mol
Exact Mass316.27
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCCSC)NCCN(C(C)C)C(C)C
InChIInChI=1S/C16H36N4S/c1-7-17-16(18-10-8-9-13-21-6)19-11-12-20(14(2)3)15(4)5/h14-15H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeyVQSCMIJBINHXTJ-UHFFFAOYSA-N
XLogP2.80
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.56
LogP ≤ 52.80
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

1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111225396
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111248500
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513351
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345889
1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111626252
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343884
1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
CID 111628817
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180508
propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111627085
N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111626478
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111248898

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine (CID 111627076) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\CCCCSC)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine?
The InChIKey is VQSCMIJBINHXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4S/c1-7-17-16(18-10-8-9-13-21-6)19-11-12-20(14(2)3)15(4)5/h14-15H,7-13H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine has a molecular weight of 316.56 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).