1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine

C16H30N4OS — CID 111548101

IUPAC1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\CCCOC)NCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H30N4OS/c1-6-17-15(18-9-7-11-21-5)19-10-8-14-20-13(12-22-14)16(2,3)4/h12H,6-11H2,1-5H3,(H2,17,18,19)
InChIKeyMODLLLICFQHDIV-UHFFFAOYSA-N
MW326.51 g/mol
LogP2.57
Rot. Bonds8

About 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine

1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine (PubChem CID 111548101) has the molecular formula C16H30N4OS and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
PubChem CID111548101
Molecular FormulaC16H30N4OS
Molecular Weight326.51 g/mol
Exact Mass326.21
IUPAC Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\CCCOC)NCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H30N4OS/c1-6-17-15(18-9-7-11-21-5)19-10-8-14-20-13(12-22-14)16(2,3)4/h12H,6-11H2,1-5H3,(H2,17,18,19)
InChIKeyMODLLLICFQHDIV-UHFFFAOYSA-N
XLogP2.57
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688468
1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688467
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547824
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111840199
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111835642
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687783
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689742
1-ethyl-2-hexyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689951
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111836015
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689072
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine?
The IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine (CID 111548101) is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine.
What is the SMILES notation for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine?
The canonical SMILES for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine is CCN/C(=N\CCCOC)NCCc1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine?
The InChIKey is MODLLLICFQHDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS/c1-6-17-15(18-9-7-11-21-5)19-10-8-14-20-13(12-22-14)16(2,3)4/h12H,6-11H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine?
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine has a molecular weight of 326.51 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine is sourced from PubChem (CID 111548101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).