1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine

C19H28N4S — CID 111136423

IUPAC1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CCCCc1nc(C)cs1)NCCc1ccccc1
InChIInChI=1S/C19H28N4S/c1-3-20-19(22-14-12-17-9-5-4-6-10-17)21-13-8-7-11-18-23-16(2)15-24-18/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,20,21,22)
InChIKeyJITQZONPQCDMID-UHFFFAOYSA-N
MW344.53 g/mol
LogP3.57
Rot. Bonds9

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

1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine (PubChem CID 111136423) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
PubChem CID111136423
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CCCCc1nc(C)cs1)NCCc1ccccc1
InChIInChI=1S/C19H28N4S/c1-3-20-19(22-14-12-17-9-5-4-6-10-17)21-13-8-7-11-18-23-16(2)15-24-18/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,20,21,22)
InChIKeyJITQZONPQCDMID-UHFFFAOYSA-N
XLogP3.57
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.57
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

1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111362944
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111356396
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111248397
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111562880
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111215264
1-ethyl-3-(4-methylpentyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111943351
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111971826
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 109416921
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111360768

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine (CID 111136423) is 1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine is CCN/C(=N\CCCCc1nc(C)cs1)NCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine?
The InChIKey is JITQZONPQCDMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S/c1-3-20-19(22-14-12-17-9-5-4-6-10-17)21-13-8-7-11-18-23-16(2)15-24-18/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine?
1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine has a molecular weight of 344.53 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111136423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).