2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine

C16H21N3S — CID 111245281

IUPAC2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCc1sccc1C
InChIInChI=1S/C16H21N3S/c1-12-4-6-14(7-5-12)10-18-16(17-3)19-11-15-13(2)8-9-20-15/h4-9H,10-11H2,1-3H3,(H2,17,18,19)
InChIKeySBKPIOSDEBADEL-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.23
Rot. Bonds4

About 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine

2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111245281) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111245281
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCc1sccc1C
InChIInChI=1S/C16H21N3S/c1-12-4-6-14(7-5-12)10-18-16(17-3)19-11-15-13(2)8-9-20-15/h4-9H,10-11H2,1-3H3,(H2,17,18,19)
InChIKeySBKPIOSDEBADEL-UHFFFAOYSA-N
XLogP3.23
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.23
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'}

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Related Compounds

1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893167
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893619
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589
N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111892353
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111893773
1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111883471
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111893367
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893577
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111591354
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893970
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111893857

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111245281) is 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1ccc(C)cc1)NCc1sccc1C.
What is the InChIKey of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is SBKPIOSDEBADEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12-4-6-14(7-5-12)10-18-16(17-3)19-11-15-13(2)8-9-20-15/h4-9H,10-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 287.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111245281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).