2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine

C14H26N4S — CID 111772100

IUPAC2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine
SMILESCCCCCN/C(=N/Cc1sc(C)nc1C)NCC
InChIInChI=1S/C14H26N4S/c1-5-7-8-9-16-14(15-6-2)17-10-13-11(3)18-12(4)19-13/h5-10H2,1-4H3,(H2,15,16,17)
InChIKeyLDEBOIKFPFWHHL-UHFFFAOYSA-N
MW282.46 g/mol
LogP3.01
Rot. Bonds7

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

2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine (PubChem CID 111772100) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine
PubChem CID111772100
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine
SMILESCCCCCN/C(=N/Cc1sc(C)nc1C)NCC
InChIInChI=1S/C14H26N4S/c1-5-7-8-9-16-14(15-6-2)17-10-13-11(3)18-12(4)19-13/h5-10H2,1-4H3,(H2,15,16,17)
InChIKeyLDEBOIKFPFWHHL-UHFFFAOYSA-N
XLogP3.01
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.01
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-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-pentylguanidine
CID 111760617
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111777015
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(3-phenylsulfanylpropyl)guanidine
CID 111774626
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111772889
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-pentylguanidine
CID 111772096
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-pentylguanidine
CID 111760665
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111774502
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111763378
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111775538
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111772639
1-[2-(4-chlorophenoxy)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 111775824
2-(3-butoxypropyl)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111763918

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine?
The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine (CID 111772100) is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine is CCCCCN/C(=N/Cc1sc(C)nc1C)NCC.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine?
The InChIKey is LDEBOIKFPFWHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-5-7-8-9-16-14(15-6-2)17-10-13-11(3)18-12(4)19-13/h5-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine?
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine has a molecular weight of 282.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine is sourced from PubChem (CID 111772100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).