1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine

C16H27N3OS2 — CID 111690138

IUPAC1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC1(SC)CCOCC1
InChIInChI=1S/C16H27N3OS2/c1-4-17-15(18-11-14-13(2)5-10-22-14)19-12-16(21-3)6-8-20-9-7-16/h5,10H,4,6-9,11-12H2,1-3H3,(H2,17,18,19)
InChIKeyAEXZECOLJLIGQE-UHFFFAOYSA-N
MW341.55 g/mol
LogP3.02
Rot. Bonds6

About 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine

1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111690138) has the molecular formula C16H27N3OS2 and a molecular weight of 341.55 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111690138
Molecular FormulaC16H27N3OS2
Molecular Weight341.55 g/mol
Exact Mass341.16
IUPAC Name1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC1(SC)CCOCC1
InChIInChI=1S/C16H27N3OS2/c1-4-17-15(18-11-14-13(2)5-10-22-14)19-12-16(21-3)6-8-20-9-7-16/h5,10H,4,6-9,11-12H2,1-3H3,(H2,17,18,19)
InChIKeyAEXZECOLJLIGQE-UHFFFAOYSA-N
XLogP3.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690057
1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893044
1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 71869947
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111999404
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111520937
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690141
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111690088
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111690139
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513815
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719
2-benzyl-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine
CID 111826052
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111690138) is 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1sccc1C)NCC1(SC)CCOCC1.
What is the InChIKey of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is AEXZECOLJLIGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS2/c1-4-17-15(18-11-14-13(2)5-10-22-14)19-12-16(21-3)6-8-20-9-7-16/h5,10H,4,6-9,11-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 341.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111690138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).