1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C17H25IN4S2 — CID 111797108

IUPAC1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ncc(C)s1)NCCSc1ccccc1.I
InChIInChI=1S/C17H24N4S2.HI/c1-3-18-17(19-10-9-16-21-13-14(2)23-16)20-11-12-22-15-7-5-4-6-8-15;/h4-8,13H,3,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyOHYNOZQMFNNRTO-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.96
Rot. Bonds8

About 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111797108) has the molecular formula C17H25IN4S2 and a molecular weight of 476.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111797108
Molecular FormulaC17H25IN4S2
Molecular Weight476.45 g/mol
Exact Mass476.06
IUPAC Name1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ncc(C)s1)NCCSc1ccccc1.I
InChIInChI=1S/C17H24N4S2.HI/c1-3-18-17(19-10-9-16-21-13-14(2)23-16)20-11-12-22-15-7-5-4-6-8-15;/h4-8,13H,3,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyOHYNOZQMFNNRTO-UHFFFAOYSA-N
XLogP3.96
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.96
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

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518102
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111793490
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111795201
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
CID 111796968
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372509
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine
CID 111792001
1-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 109404040
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide
CID 111373562
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111797108) is 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1ncc(C)s1)NCCSc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is OHYNOZQMFNNRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S2.HI/c1-3-18-17(19-10-9-16-21-13-14(2)23-16)20-11-12-22-15-7-5-4-6-8-15;/h4-8,13H,3,9-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111797108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).