2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C13H19IN4S2 — CID 111893970

IUPAC2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1sccc1C)NCc1scnc1C.I
InChIInChI=1S/C13H18N4S2.HI/c1-9-4-5-18-11(9)6-15-13(14-3)16-7-12-10(2)17-8-19-12;/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16);1H
InChIKeyWBAFUPZACMGWRL-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.30
Rot. Bonds4

About 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111893970) has the molecular formula C13H19IN4S2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111893970
Molecular FormulaC13H19IN4S2
Molecular Weight422.36 g/mol
Exact Mass422.01
IUPAC Name2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1sccc1C)NCc1scnc1C.I
InChIInChI=1S/C13H18N4S2.HI/c1-9-4-5-18-11(9)6-15-13(14-3)16-7-12-10(2)17-8-19-12;/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16);1H
InChIKeyWBAFUPZACMGWRL-UHFFFAOYSA-N
XLogP3.30
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111635248
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970571
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704928
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111605988
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111903389
1-(3-methoxypropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976101
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893338
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893167
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111621846
1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110945219

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111893970) is 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1sccc1C)NCc1scnc1C.I.
What is the InChIKey of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is WBAFUPZACMGWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S2.HI/c1-9-4-5-18-11(9)6-15-13(14-3)16-7-12-10(2)17-8-19-12;/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111893970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).