3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine

C16H28N4S — CID 109483105

IUPAC3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCc1csc(CC)n1
InChIInChI=1S/C16H28N4S/c1-5-7-8-9-10-11-20(4)16(17-3)18-12-14-13-21-15(6-2)19-14/h5,13H,1,6-12H2,2-4H3,(H,17,18)
InChIKeyVCXIOYRPLWAXKX-UHFFFAOYSA-N
MW308.50 g/mol
LogP3.46
Rot. Bonds9

About 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine

3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine (PubChem CID 109483105) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
PubChem CID109483105
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCc1csc(CC)n1
InChIInChI=1S/C16H28N4S/c1-5-7-8-9-10-11-20(4)16(17-3)18-12-14-13-21-15(6-2)19-14/h5,13H,1,6-12H2,2-4H3,(H,17,18)
InChIKeyVCXIOYRPLWAXKX-UHFFFAOYSA-N
XLogP3.46
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109496866
1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109484555
1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111160217
1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 109483710
1,2-dimethyl-1-pent-4-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109496813
3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483582
1,2-dimethyl-1-pent-4-enyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109498464
1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109496802
1-hept-6-enyl-1,2-dimethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109483987
1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111546102
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109484484

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine (CID 109483105) is 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The canonical SMILES for 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine is C=CCCCCCN(C)/C(=N\C)NCc1csc(CC)n1.
What is the InChIKey of 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The InChIKey is VCXIOYRPLWAXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-5-7-8-9-10-11-20(4)16(17-3)18-12-14-13-21-15(6-2)19-14/h5,13H,1,6-12H2,2-4H3,(H,17,18).
What are the key properties of 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine?
3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine has a molecular weight of 308.50 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine is sourced from PubChem (CID 109483105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).