1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C17H21ClN4S — CID 111192944

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCCc1ccccn1
InChIInChI=1S/C17H21ClN4S/c1-19-17(21-11-9-15-4-2-3-10-20-15)22-12-13-23-16-7-5-14(18)6-8-16/h2-8,10H,9,11-13H2,1H3,(H2,19,21,22)
InChIKeyBILDDSMTIKAHBX-UHFFFAOYSA-N
MW348.90 g/mol
LogP3.23
Rot. Bonds7

About 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111192944) has the molecular formula C17H21ClN4S and a molecular weight of 348.90 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111192944
Molecular FormulaC17H21ClN4S
Molecular Weight348.90 g/mol
Exact Mass348.12
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCCc1ccccn1
InChIInChI=1S/C17H21ClN4S/c1-19-17(21-11-9-15-4-2-3-10-20-15)22-12-13-23-16-7-5-14(18)6-8-16/h2-8,10H,9,11-13H2,1H3,(H2,19,21,22)
InChIKeyBILDDSMTIKAHBX-UHFFFAOYSA-N
XLogP3.23
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 53.23
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'}

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193819
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464450
1-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192266
1-(5-methoxypentyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191752
2-methyl-1-(3-phenylbutyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111193666
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191174
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192140
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968299
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111549212
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111496099
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 75424993
1-[2-(2-chlorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111192944) is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(/NCCSc1ccc(Cl)cc1)NCCc1ccccn1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is BILDDSMTIKAHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4S/c1-19-17(21-11-9-15-4-2-3-10-20-15)22-12-13-23-16-7-5-14(18)6-8-16/h2-8,10H,9,11-13H2,1H3,(H2,19,21,22).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 348.90 g/mol, XLogP of 3.23, 7 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-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111192944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).