2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

C13H24N4S — CID 111790680

IUPAC2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1ncc(C)s1)NCCC(C)C
InChIInChI=1S/C13H24N4S/c1-10(2)5-7-15-13(14-4)16-8-6-12-17-9-11(3)18-12/h9-10H,5-8H2,1-4H3,(H2,14,15,16)
InChIKeyATEGRDSFHCPLBM-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.21
Rot. Bonds6

About 2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (PubChem CID 111790680) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
PubChem CID111790680
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1ncc(C)s1)NCCC(C)C
InChIInChI=1S/C13H24N4S/c1-10(2)5-7-15-13(14-4)16-8-6-12-17-9-11(3)18-12/h9-10H,5-8H2,1-4H3,(H2,14,15,16)
InChIKeyATEGRDSFHCPLBM-UHFFFAOYSA-N
XLogP2.21
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.21
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'}

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Related Compounds

1,2-dimethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111465161
2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512327
2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817275
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111796735
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111797870
2-methyl-1-(2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511667
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111793166
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111796963
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111791382
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111512277
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111792978
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111797449

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (CID 111790680) is 2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is C/N=C(/NCCc1ncc(C)s1)NCCC(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The InChIKey is ATEGRDSFHCPLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-10(2)5-7-15-13(14-4)16-8-6-12-17-9-11(3)18-12/h9-10H,5-8H2,1-4H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine has a molecular weight of 268.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is sourced from PubChem (CID 111790680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).