2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine

C17H24N4S2 — CID 111373831

IUPAC2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCCc1nc(C)cs1)NCCSc1ccccc1
InChIInChI=1S/C17H24N4S2/c1-14-13-23-16(21-14)9-6-10-19-17(18-2)20-11-12-22-15-7-4-3-5-8-15/h3-5,7-8,13H,6,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyIAOIABJEUIBEBU-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.34
Rot. Bonds8

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

2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111373831) has the molecular formula C17H24N4S2 and a molecular weight of 348.54 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111373831
Molecular FormulaC17H24N4S2
Molecular Weight348.54 g/mol
Exact Mass348.14
IUPAC Name2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCCc1nc(C)cs1)NCCSc1ccccc1
InChIInChI=1S/C17H24N4S2/c1-14-13-23-16(21-14)9-6-10-19-17(18-2)20-11-12-22-15-7-4-3-5-8-15/h3-5,7-8,13H,6,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyIAOIABJEUIBEBU-UHFFFAOYSA-N
XLogP3.34
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.34
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

2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372973
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343518
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110941757
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342694
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856126
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111225048
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111356768
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111197400
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194625
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111174861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111373831) is 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine is C/N=C(\NCCCc1nc(C)cs1)NCCSc1ccccc1.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is IAOIABJEUIBEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S2/c1-14-13-23-16(21-14)9-6-10-19-17(18-2)20-11-12-22-15-7-4-3-5-8-15/h3-5,7-8,13H,6,9-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 348.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111373831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).