1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine

C17H24N4S2 — CID 111767345

IUPAC1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(/NCCSc1ccccc1)NCCc1sc(C)nc1C
InChIInChI=1S/C17H24N4S2/c1-13-16(23-14(2)21-13)9-10-19-17(18-3)20-11-12-22-15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3,(H2,18,19,20)
InChIKeyLQHRVBLEODLARD-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.26
Rot. Bonds7

About 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111767345) has the molecular formula C17H24N4S2 and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111767345
Molecular FormulaC17H24N4S2
Molecular Weight348.54 g/mol
Exact Mass348.14
IUPAC Name1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(/NCCSc1ccccc1)NCCc1sc(C)nc1C
InChIInChI=1S/C17H24N4S2/c1-13-16(23-14(2)21-13)9-10-19-17(18-3)20-11-12-22-15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3,(H2,18,19,20)
InChIKeyLQHRVBLEODLARD-UHFFFAOYSA-N
XLogP3.26
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
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

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-pentylguanidine
CID 111760665
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(3-phenylsulfanylpropyl)guanidine
CID 111774626
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373831
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372973
1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine
CID 111763969
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762100
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518102
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111768785
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111775485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (CID 111767345) is 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is C/N=C(/NCCSc1ccccc1)NCCc1sc(C)nc1C.
What is the InChIKey of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is LQHRVBLEODLARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S2/c1-13-16(23-14(2)21-13)9-10-19-17(18-3)20-11-12-22-15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 348.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111767345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).