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

C17H24N4S — CID 111198604

IUPAC1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1scnc1C)NCCCc1ccccc1
InChIInChI=1S/C17H24N4S/c1-3-18-17(20-12-16-14(2)21-13-22-16)19-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H2,18,19,20)
InChIKeyAFXCMKREIDVYSV-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.14
Rot. Bonds7

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

1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine (PubChem CID 111198604) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
PubChem CID111198604
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1scnc1C)NCCCc1ccccc1
InChIInChI=1S/C17H24N4S/c1-3-18-17(20-12-16-14(2)21-13-22-16)19-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H2,18,19,20)
InChIKeyAFXCMKREIDVYSV-UHFFFAOYSA-N
XLogP3.14
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976103
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111628755
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111649431
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111352884
3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670184
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111406475
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-ethyl-3-(2-methoxyethyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110942091
1-(2-ethoxyethyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111896055
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111609022
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111310842
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111589774

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine (CID 111198604) is 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine is CCN/C(=N\Cc1scnc1C)NCCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine?
The InChIKey is AFXCMKREIDVYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-3-18-17(20-12-16-14(2)21-13-22-16)19-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine?
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine has a molecular weight of 316.47 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111198604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).