1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine

C13H28N4S — CID 119140088

IUPAC1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\CCN1CCSCC1)NC(C)(C)C
InChIInChI=1S/C13H28N4S/c1-5-14-12(16-13(2,3)4)15-6-7-17-8-10-18-11-9-17/h5-11H2,1-4H3,(H2,14,15,16)
InChIKeyBQPCMJBIFPOUPD-UHFFFAOYSA-N
MW272.46 g/mol
LogP1.39
Rot. Bonds4

About 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine

1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine (PubChem CID 119140088) has the molecular formula C13H28N4S and a molecular weight of 272.46 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine
PubChem CID119140088
Molecular FormulaC13H28N4S
Molecular Weight272.46 g/mol
Exact Mass272.20
IUPAC Name1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\CCN1CCSCC1)NC(C)(C)C
InChIInChI=1S/C13H28N4S/c1-5-14-12(16-13(2,3)4)15-6-7-17-8-10-18-11-9-17/h5-11H2,1-4H3,(H2,14,15,16)
InChIKeyBQPCMJBIFPOUPD-UHFFFAOYSA-N
XLogP1.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119140087
1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110965667
2,2-dimethyl-N'-(2-thiomorpholin-4-ylethyl)propanimidamide
CID 106327282
1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110964986
1-tert-butyl-2-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 119116124
1-tert-butyl-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110965781
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-tert-butyl-3-ethylguanidine
CID 110966408
2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111000765
1-tert-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 110965066
1-tert-butyl-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 110967190
tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884809
1-tert-butyl-3-ethyl-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110967375

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine (CID 119140088) is 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine is CCN/C(=N\CCN1CCSCC1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine?
The InChIKey is BQPCMJBIFPOUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4S/c1-5-14-12(16-13(2,3)4)15-6-7-17-8-10-18-11-9-17/h5-11H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine?
1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine has a molecular weight of 272.46 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine is sourced from PubChem (CID 119140088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).