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

C12H23IN4S — CID 111967566

IUPAC1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C)c1)NCCSC.I
InChIInChI=1S/C12H22N4S.HI/c1-4-13-12(14-6-8-17-3)15-9-11-5-7-16(2)10-11;/h5,7,10H,4,6,8-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyLDWOEASVOJYYMR-UHFFFAOYSA-N
MW382.32 g/mol
LogP2.06
Rot. Bonds6

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

1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111967566) has the molecular formula C12H23IN4S and a molecular weight of 382.32 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111967566
Molecular FormulaC12H23IN4S
Molecular Weight382.32 g/mol
Exact Mass382.07
IUPAC Name1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C)c1)NCCSC.I
InChIInChI=1S/C12H22N4S.HI/c1-4-13-12(14-6-8-17-3)15-9-11-5-7-16(2)10-11;/h5,7,10H,4,6,8-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyLDWOEASVOJYYMR-UHFFFAOYSA-N
XLogP2.06
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111966941
1-ethyl-3-(2-methylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111966998
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967423
1-[(2,2-dimethylcyclopropyl)methyl]-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 119160387
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775351
1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111343647
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111990536
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344057
1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111344421
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967226
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967877

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111967566) is 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn(C)c1)NCCSC.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is LDWOEASVOJYYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S.HI/c1-4-13-12(14-6-8-17-3)15-9-11-5-7-16(2)10-11;/h5,7,10H,4,6,8-9H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 382.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111967566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).