1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine

C13H15N3S — CID 111052104

IUPAC1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ccsc2)c1
InChIInChI=1S/C13H15N3S/c1-10-3-2-4-12(7-10)16-13(14)15-8-11-5-6-17-9-11/h2-7,9H,8H2,1H3,(H3,14,15,16)
InChIKeyNIDLBTLVFGUFKY-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.98
Rot. Bonds3

About 1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine

1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111052104) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111052104
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ccsc2)c1
InChIInChI=1S/C13H15N3S/c1-10-3-2-4-12(7-10)16-13(14)15-8-11-5-6-17-9-11/h2-7,9H,8H2,1H3,(H3,14,15,16)
InChIKeyNIDLBTLVFGUFKY-UHFFFAOYSA-N
XLogP2.98
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.98
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-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111598509
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053610
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111036067
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111081414
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111039050
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111093267
1-(3-methylphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072818

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine (CID 111052104) is 1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine is Cc1cccc(N/C(N)=N/Cc2ccsc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is NIDLBTLVFGUFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-10-3-2-4-12(7-10)16-13(14)15-8-11-5-6-17-9-11/h2-7,9H,8H2,1H3,(H3,14,15,16).
What are the key properties of 1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine?
1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 245.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111052104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).