1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C15H28IN5OS — CID 111690141

IUPAC1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC1(SC)CCOCC1.I
InChIInChI=1S/C15H27N5OS.HI/c1-4-16-14(17-11-13-5-8-19-20(13)2)18-12-15(22-3)6-9-21-10-7-15;/h5,8H,4,6-7,9-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyYQNQRUNGNJCAMT-UHFFFAOYSA-N
MW453.39 g/mol
LogP2.01
Rot. Bonds6

About 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111690141) has the molecular formula C15H28IN5OS and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111690141
Molecular FormulaC15H28IN5OS
Molecular Weight453.39 g/mol
Exact Mass453.11
IUPAC Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC1(SC)CCOCC1.I
InChIInChI=1S/C15H27N5OS.HI/c1-4-16-14(17-11-13-5-8-19-20(13)2)18-12-15(22-3)6-9-21-10-7-15;/h5,8H,4,6-7,9-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyYQNQRUNGNJCAMT-UHFFFAOYSA-N
XLogP2.01
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954751
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111690138
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690057
1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956516
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111520937
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111690088
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111955987
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513815
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111690139

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111690141) is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCC1(SC)CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is YQNQRUNGNJCAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS.HI/c1-4-16-14(17-11-13-5-8-19-20(13)2)18-12-15(22-3)6-9-21-10-7-15;/h5,8H,4,6-7,9-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111690141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).