1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine

C16H28N4OS — CID 109386575

IUPAC1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCCCc1nc(C)cs1)N(C)CC1CCOC1
InChIInChI=1S/C16H28N4OS/c1-13-12-22-15(19-13)6-4-5-8-18-16(17-2)20(3)10-14-7-9-21-11-14/h12,14H,4-11H2,1-3H3,(H,17,18)
InChIKeyMIHKKDRAOJPYAO-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.32
Rot. Bonds7

About 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine

1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386575) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386575
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCCCc1nc(C)cs1)N(C)CC1CCOC1
InChIInChI=1S/C16H28N4OS/c1-13-12-22-15(19-13)6-4-5-8-18-16(17-2)20(3)10-14-7-9-21-11-14/h12,14H,4-11H2,1-3H3,(H,17,18)
InChIKeyMIHKKDRAOJPYAO-UHFFFAOYSA-N
XLogP2.32
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109384984
3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386450
3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383753
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382260
3-(5-cyclohexyloxypentyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385875
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
3-[3-(ethylsulfonylamino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382452
3-[4-(2-methoxyethoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386597
1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 109483710
1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382396

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109386575) is 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCCCCc1nc(C)cs1)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is MIHKKDRAOJPYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-13-12-22-15(19-13)6-4-5-8-18-16(17-2)20(3)10-14-7-9-21-11-14/h12,14H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine?
1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 324.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).