2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine

C13H22N4S — CID 136702708

IUPAC2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCc1nc(C)c(C)s1)NCC
InChIInChI=1S/C13H22N4S/c1-5-8-15-13(14-6-2)16-9-7-12-17-10(3)11(4)18-12/h5H,1,6-9H2,2-4H3,(H2,14,15,16)
InChIKeyOIFXRZGWXBSNRV-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.04
Rot. Bonds6

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

2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine (PubChem CID 136702708) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
PubChem CID136702708
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCc1nc(C)c(C)s1)NCC
InChIInChI=1S/C13H22N4S/c1-5-8-15-13(14-6-2)16-9-7-12-17-10(3)11(4)18-12/h5H,1,6-9H2,2-4H3,(H2,14,15,16)
InChIKeyOIFXRZGWXBSNRV-UHFFFAOYSA-N
XLogP2.04
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.04
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111771069
1-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925897
1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136925952
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-prop-2-enylguanidine
CID 136824011
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775385
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925838
2-[[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111775778
1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 110965609
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498756
2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925989
2-[(5-chlorothiophen-2-yl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine
CID 119163143
2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111977643

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine?
The IUPAC name of 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine (CID 136702708) is 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine?
The canonical SMILES for 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine is C=CCN/C(=N/CCc1nc(C)c(C)s1)NCC.
What is the InChIKey of 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine?
The InChIKey is OIFXRZGWXBSNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-5-8-15-13(14-6-2)16-9-7-12-17-10(3)11(4)18-12/h5H,1,6-9H2,2-4H3,(H2,14,15,16).
What are the key properties of 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine?
2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine has a molecular weight of 266.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine is sourced from PubChem (CID 136702708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).