2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C16H22IN3S — CID 111601790

IUPAC2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C)cc1)NCc1ccsc1.I
InChIInChI=1S/C16H21N3S.HI/c1-13-3-5-14(6-4-13)7-9-18-16(17-2)19-11-15-8-10-20-12-15;/h3-6,8,10,12H,7,9,11H2,1-2H3,(H2,17,18,19);1H
InChIKeyFUJATBWKQNFZCZ-UHFFFAOYSA-N
MW415.34 g/mol
LogP3.58
Rot. Bonds5

About 2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111601790) has the molecular formula C16H22IN3S and a molecular weight of 415.34 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111601790
Molecular FormulaC16H22IN3S
Molecular Weight415.34 g/mol
Exact Mass415.06
IUPAC Name2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C)cc1)NCc1ccsc1.I
InChIInChI=1S/C16H21N3S.HI/c1-13-3-5-14(6-4-13)7-9-18-16(17-2)19-11-15-8-10-20-12-15;/h3-6,8,10,12H,7,9,11H2,1-2H3,(H2,17,18,19);1H
InChIKeyFUJATBWKQNFZCZ-UHFFFAOYSA-N
XLogP3.58
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-chlorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111196680
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111277062
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940578
2-methyl-1-(2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine
CID 111349622
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941271
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941013
2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111928493
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111601596
1-[3-(dimethylamino)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940580
1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111130694
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940466
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111601790) is 2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccc(C)cc1)NCc1ccsc1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is FUJATBWKQNFZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S.HI/c1-13-3-5-14(6-4-13)7-9-18-16(17-2)19-11-15-8-10-20-12-15;/h3-6,8,10,12H,7,9,11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 415.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111601790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).