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

C20H30N4OS — CID 111985377

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
SMILESCCc1cnc(CN/C(=N\C)NCCc2ccc(OCC(C)C)cc2)s1
InChIInChI=1S/C20H30N4OS/c1-5-18-12-23-19(26-18)13-24-20(21-4)22-11-10-16-6-8-17(9-7-16)25-14-15(2)3/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H2,21,22,24)
InChIKeyDELJRWVLOVEOBZ-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.65
Rot. Bonds9

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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine (PubChem CID 111985377) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
PubChem CID111985377
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
SMILESCCc1cnc(CN/C(=N\C)NCCc2ccc(OCC(C)C)cc2)s1
InChIInChI=1S/C20H30N4OS/c1-5-18-12-23-19(26-18)13-24-20(21-4)22-11-10-16-6-8-17(9-7-16)25-14-15(2)3/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H2,21,22,24)
InChIKeyDELJRWVLOVEOBZ-UHFFFAOYSA-N
XLogP3.65
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111534347
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111531371
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111533779
1-[3-(4-chlorophenyl)propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535974
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111536063
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111509984
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111536062
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111533679
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111990081
1-(2-ethoxyethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534482
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111531851

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine (CID 111985377) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine is CCc1cnc(CN/C(=N\C)NCCc2ccc(OCC(C)C)cc2)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
The InChIKey is DELJRWVLOVEOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-5-18-12-23-19(26-18)13-24-20(21-4)22-11-10-16-6-8-17(9-7-16)25-14-15(2)3/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine has a molecular weight of 374.55 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine is sourced from PubChem (CID 111985377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).