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

C11H22IN5S — CID 111345102

IUPAC1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCSC.I
InChIInChI=1S/C11H21N5S.HI/c1-4-12-11(13-7-8-17-3)14-9-10-5-6-15-16(10)2;/h5-6H,4,7-9H2,1-3H3,(H2,12,13,14);1H
InChIKeyLBWFHPSRFSBPGD-UHFFFAOYSA-N
MW383.30 g/mol
LogP1.46
Rot. Bonds6

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

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111345102) has the molecular formula C11H22IN5S and a molecular weight of 383.30 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111345102
Molecular FormulaC11H22IN5S
Molecular Weight383.30 g/mol
Exact Mass383.06
IUPAC Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCSC.I
InChIInChI=1S/C11H21N5S.HI/c1-4-12-11(13-7-8-17-3)14-9-10-5-6-15-16(10)2;/h5-6H,4,7-9H2,1-3H3,(H2,12,13,14);1H
InChIKeyLBWFHPSRFSBPGD-UHFFFAOYSA-N
XLogP1.46
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 51.46
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954812
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111954330
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111324819
tert-butyl N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885646
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955626
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953409

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111345102) is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCCSC.I.
What is the InChIKey of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is LBWFHPSRFSBPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5S.HI/c1-4-12-11(13-7-8-17-3)14-9-10-5-6-15-16(10)2;/h5-6H,4,7-9H2,1-3H3,(H2,12,13,14);1H.
What are the key properties of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 383.30 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111345102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).