1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

C18H27N5S2 — CID 111525166

IUPAC1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C18H27N5S2/c1-3-19-18(22-12-17-21-11-13(2)24-17)20-10-6-9-16-23-14-7-4-5-8-15(14)25-16/h11H,3-10,12H2,1-2H3,(H2,19,20,22)
InChIKeyYBCULLSHUPUKAZ-UHFFFAOYSA-N
MW377.58 g/mol
LogP3.47
Rot. Bonds7

About 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (PubChem CID 111525166) has the molecular formula C18H27N5S2 and a molecular weight of 377.58 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
PubChem CID111525166
Molecular FormulaC18H27N5S2
Molecular Weight377.58 g/mol
Exact Mass377.17
IUPAC Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C18H27N5S2/c1-3-19-18(22-12-17-21-11-13(2)24-17)20-10-6-9-16-23-14-7-4-5-8-15(14)25-16/h11H,3-10,12H2,1-2H3,(H2,19,20,22)
InChIKeyYBCULLSHUPUKAZ-UHFFFAOYSA-N
XLogP3.47
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523248
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111250773
1-ethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015822
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111850993
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110958814
1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110935358
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525314
1-(3-butoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111240577
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111535390
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111523020

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (CID 111525166) is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is CCN/C(=N\Cc1ncc(C)s1)NCCCc1nc2c(s1)CCCC2.
What is the InChIKey of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The InChIKey is YBCULLSHUPUKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S2/c1-3-19-18(22-12-17-21-11-13(2)24-17)20-10-6-9-16-23-14-7-4-5-8-15(14)25-16/h11H,3-10,12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine has a molecular weight of 377.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111525166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).