2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C15H21IN4S2 — CID 111346102

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C15H20N4S2.HI/c1-16-15(17-8-9-20-2)18-10-13-11-21-14(19-13)12-6-4-3-5-7-12;/h3-7,11H,8-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyKQYYERRFCCBYHA-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.46
Rot. Bonds6

About 2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111346102) has the molecular formula C15H21IN4S2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111346102
Molecular FormulaC15H21IN4S2
Molecular Weight448.40 g/mol
Exact Mass448.03
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C15H20N4S2.HI/c1-16-15(17-8-9-20-2)18-10-13-11-21-14(19-13)12-6-4-3-5-7-12;/h3-7,11H,8-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyKQYYERRFCCBYHA-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
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'}

Analyze 2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473604
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111942818
2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258338
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111964940
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111346043
2-methyl-1-(2-phenylpropyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111343386
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111881038
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111182045
1,2-dimethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111975144
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111717163
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
N-tert-butyl-2-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385639

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111346102) is 2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCSC)NCc1csc(-c2ccccc2)n1.I.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KQYYERRFCCBYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S2.HI/c1-16-15(17-8-9-20-2)18-10-13-11-21-14(19-13)12-6-4-3-5-7-12;/h3-7,11H,8-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 448.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111346102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).