1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

C16H22N4S — CID 111635248

IUPAC1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCc1ccccc1CN/C(=N/C)NCc1scnc1C
InChIInChI=1S/C16H22N4S/c1-4-13-7-5-6-8-14(13)9-18-16(17-3)19-10-15-12(2)20-11-21-15/h5-8,11H,4,9-10H2,1-3H3,(H2,17,18,19)
InChIKeySKLOLAXZJGZPAK-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.88
Rot. Bonds5

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

1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111635248) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111635248
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCc1ccccc1CN/C(=N/C)NCc1scnc1C
InChIInChI=1S/C16H22N4S/c1-4-13-7-5-6-8-14(13)9-18-16(17-3)19-10-15-12(2)20-11-21-15/h5-8,11H,4,9-10H2,1-3H3,(H2,17,18,19)
InChIKeySKLOLAXZJGZPAK-UHFFFAOYSA-N
XLogP2.88
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970571
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893970
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111903389
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856690
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111605988
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111395008
N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide
CID 111383029
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111686216
N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569910
1-(3-methoxypropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976101
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111621846

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111635248) is 1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is CCc1ccccc1CN/C(=N/C)NCc1scnc1C.
What is the InChIKey of 1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is SKLOLAXZJGZPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-4-13-7-5-6-8-14(13)9-18-16(17-3)19-10-15-12(2)20-11-21-15/h5-8,11H,4,9-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 302.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111635248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).