1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine

C15H28N4S — CID 111773166

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine
SMILESCCCCCC(C)N/C(=N\C)NCc1sc(C)nc1C
InChIInChI=1S/C15H28N4S/c1-6-7-8-9-11(2)18-15(16-5)17-10-14-12(3)19-13(4)20-14/h11H,6-10H2,1-5H3,(H2,16,17,18)
InChIKeyMJFFVLIKJKMXMK-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.39
Rot. Bonds7

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

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine (PubChem CID 111773166) has the molecular formula C15H28N4S and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine
PubChem CID111773166
Molecular FormulaC15H28N4S
Molecular Weight296.48 g/mol
Exact Mass296.20
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine
SMILESCCCCCC(C)N/C(=N\C)NCc1sc(C)nc1C
InChIInChI=1S/C15H28N4S/c1-6-7-8-9-11(2)18-15(16-5)17-10-14-12(3)19-13(4)20-14/h11H,6-10H2,1-5H3,(H2,16,17,18)
InChIKeyMJFFVLIKJKMXMK-UHFFFAOYSA-N
XLogP3.39
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.39
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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111772785
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-pentylguanidine
CID 111772096
1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 111772592
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773178
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111772639
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111772736
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195349
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111774090
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine
CID 111793775
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-pentylguanidine
CID 111760665
2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782446
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111964368

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine (CID 111773166) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine is CCCCCC(C)N/C(=N\C)NCc1sc(C)nc1C.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine?
The InChIKey is MJFFVLIKJKMXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S/c1-6-7-8-9-11(2)18-15(16-5)17-10-14-12(3)19-13(4)20-14/h11H,6-10H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine has a molecular weight of 296.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine is sourced from PubChem (CID 111773166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).