1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine

C17H28N4OS — CID 111033334

IUPAC1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1ccc(SCCN/C(N)=N/CCCN2CCOCC2)cc1
InChIInChI=1S/C17H28N4OS/c1-15-3-5-16(6-4-15)23-14-8-20-17(18)19-7-2-9-21-10-12-22-13-11-21/h3-6H,2,7-14H2,1H3,(H3,18,19,20)
InChIKeyAXJNBTINLMJRPZ-UHFFFAOYSA-N
MW336.50 g/mol
LogP1.71
Rot. Bonds8

About 1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine

1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111033334) has the molecular formula C17H28N4OS and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111033334
Molecular FormulaC17H28N4OS
Molecular Weight336.50 g/mol
Exact Mass336.20
IUPAC Name1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1ccc(SCCN/C(N)=N/CCCN2CCOCC2)cc1
InChIInChI=1S/C17H28N4OS/c1-15-3-5-16(6-4-15)23-14-8-20-17(18)19-7-2-9-21-10-12-22-13-11-21/h3-6H,2,7-14H2,1H3,(H3,18,19,20)
InChIKeyAXJNBTINLMJRPZ-UHFFFAOYSA-N
XLogP1.71
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 51.71
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'}

Analyze 1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-chlorophenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111033008
4-[4-(4-methylphenyl)sulfanylbutyl]morpholine chloride
CID 53351645
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972667
1-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111806210
4-[2-(4-methylphenyl)sulfanylethyl]morpholine
CID 21317501
1-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111036224
1-(4-methylpentyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111054905
2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111085971
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111057007
1-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056682
1,2-bis(2-morpholin-4-ylethyl)guanidine
CID 141003386
1-[2-(3-methylbutoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111074957

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine (CID 111033334) is 1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine is Cc1ccc(SCCN/C(N)=N/CCCN2CCOCC2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is AXJNBTINLMJRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-15-3-5-16(6-4-15)23-14-8-20-17(18)19-7-2-9-21-10-12-22-13-11-21/h3-6H,2,7-14H2,1H3,(H3,18,19,20).
What are the key properties of 1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 336.50 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111033334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).