1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

C15H18ClN3S2 — CID 111258831

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCc1cccs1
InChIInChI=1S/C15H18ClN3S2/c1-17-15(19-11-14-3-2-9-20-14)18-8-10-21-13-6-4-12(16)5-7-13/h2-7,9H,8,10-11H2,1H3,(H2,17,18,19)
InChIKeyOQIHNQVPGJKLAP-UHFFFAOYSA-N
MW339.92 g/mol
LogP3.86
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258831) has the molecular formula C15H18ClN3S2 and a molecular weight of 339.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111258831
Molecular FormulaC15H18ClN3S2
Molecular Weight339.92 g/mol
Exact Mass339.06
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCc1cccs1
InChIInChI=1S/C15H18ClN3S2/c1-17-15(19-11-14-3-2-9-20-14)18-8-10-21-13-6-4-12(16)5-7-13/h2-7,9H,8,10-11H2,1H3,(H2,17,18,19)
InChIKeyOQIHNQVPGJKLAP-UHFFFAOYSA-N
XLogP3.86
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.92
LogP ≤ 53.86
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'}

Analyze 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)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-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 75424993
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111371923
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111197476
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111371971
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111371922
1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 119131184
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259464
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111372070
2-chloro-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111259667
1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119131183
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111372037
4-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111371896

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111258831) is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCCSc1ccc(Cl)cc1)NCc1cccs1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is OQIHNQVPGJKLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S2/c1-17-15(19-11-14-3-2-9-20-14)18-8-10-21-13-6-4-12(16)5-7-13/h2-7,9H,8,10-11H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 339.92 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).