1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C18H25ClN4S — CID 111524418

IUPAC1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC(C)(C)c1ccccc1Cl
InChIInChI=1S/C18H25ClN4S/c1-5-20-17(22-11-16-21-10-13(2)24-16)23-12-18(3,4)14-8-6-7-9-15(14)19/h6-10H,5,11-12H2,1-4H3,(H2,20,22,23)
InChIKeyJRIYTNFBKXFXNU-UHFFFAOYSA-N
MW364.95 g/mol
LogP4.14
Rot. Bonds6

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

1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111524418) has the molecular formula C18H25ClN4S and a molecular weight of 364.95 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111524418
Molecular FormulaC18H25ClN4S
Molecular Weight364.95 g/mol
Exact Mass364.15
IUPAC Name1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC(C)(C)c1ccccc1Cl
InChIInChI=1S/C18H25ClN4S/c1-5-20-17(22-11-16-21-10-13(2)24-16)23-12-18(3,4)14-8-6-7-9-15(14)19/h6-10H,5,11-12H2,1-4H3,(H2,20,22,23)
InChIKeyJRIYTNFBKXFXNU-UHFFFAOYSA-N
XLogP4.14
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.95
LogP ≤ 54.14
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

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109417392
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970542
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707513
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111534907
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015879
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524676
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111523523
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516956
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517847
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111523953

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111524418) is 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(C)s1)NCC(C)(C)c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is JRIYTNFBKXFXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4S/c1-5-20-17(22-11-16-21-10-13(2)24-16)23-12-18(3,4)14-8-6-7-9-15(14)19/h6-10H,5,11-12H2,1-4H3,(H2,20,22,23).
What are the key properties of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 364.95 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111524418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).