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

C15H21IN4S2 — CID 111518102

IUPAC2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCc1ncc(C)s1.I
InChIInChI=1S/C15H20N4S2.HI/c1-12-10-18-14(21-12)11-19-15(16-2)17-8-9-20-13-6-4-3-5-7-13;/h3-7,10H,8-9,11H2,1-2H3,(H2,16,17,19);1H
InChIKeyKWKUJXAEVLVIEE-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.53
Rot. Bonds6

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

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111518102) has the molecular formula C15H21IN4S2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111518102
Molecular FormulaC15H21IN4S2
Molecular Weight448.40 g/mol
Exact Mass448.03
IUPAC Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCc1ncc(C)s1.I
InChIInChI=1S/C15H20N4S2.HI/c1-12-10-18-14(21-12)11-19-15(16-2)17-8-9-20-13-6-4-3-5-7-13;/h3-7,10H,8-9,11H2,1-2H3,(H2,16,17,19);1H
InChIKeyKWKUJXAEVLVIEE-UHFFFAOYSA-N
XLogP3.53
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.53
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-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111797108
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111523415
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522203
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492533
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517080
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111492534
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111523855
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517081
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525529
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111518102) is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(/NCCSc1ccccc1)NCc1ncc(C)s1.I.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is KWKUJXAEVLVIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S2.HI/c1-12-10-18-14(21-12)11-19-15(16-2)17-8-9-20-13-6-4-3-5-7-13;/h3-7,10H,8-9,11H2,1-2H3,(H2,16,17,19);1H.
What are the key properties of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 448.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111518102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).