2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine

C18H25N3S — CID 111259451

IUPAC2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCC(C)(C)c1ccccc1C
InChIInChI=1S/C18H25N3S/c1-14-8-5-6-10-16(14)18(2,3)13-21-17(19-4)20-12-15-9-7-11-22-15/h5-11H,12-13H2,1-4H3,(H2,19,20,21)
InChIKeyVZVOLIROERHQPW-UHFFFAOYSA-N
MW315.49 g/mol
LogP3.70
Rot. Bonds5

About 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine

2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259451) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111259451
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCC(C)(C)c1ccccc1C
InChIInChI=1S/C18H25N3S/c1-14-8-5-6-10-16(14)18(2,3)13-21-17(19-4)20-12-15-9-7-11-22-15/h5-11H,12-13H2,1-4H3,(H2,19,20,21)
InChIKeyVZVOLIROERHQPW-UHFFFAOYSA-N
XLogP3.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 53.70
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

2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257495
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968678
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111534369
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837158
1-(2-methoxyethyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
CID 110940214
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258511
N,N-dimethyl-4-[[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111872885
1-(2-ethoxyethyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111894276
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585830
N,N-dimethyl-4-[[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872884
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111257915
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627768

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111259451) is 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine is C/N=C(\NCc1cccs1)NCC(C)(C)c1ccccc1C.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is VZVOLIROERHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S/c1-14-8-5-6-10-16(14)18(2,3)13-21-17(19-4)20-12-15-9-7-11-22-15/h5-11H,12-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine?
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 315.49 g/mol, XLogP of 3.70, 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-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).