1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

C14H22ClN3S — CID 111343921

IUPAC1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(/NCCCc1ccc(Cl)cc1)NCCSC
InChIInChI=1S/C14H22ClN3S/c1-16-14(18-10-11-19-2)17-9-3-4-12-5-7-13(15)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H2,16,17,18)
InChIKeyYSMHQPXMCJZSAC-UHFFFAOYSA-N
MW299.87 g/mol
LogP2.80
Rot. Bonds7

About 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111343921) has the molecular formula C14H22ClN3S and a molecular weight of 299.87 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111343921
Molecular FormulaC14H22ClN3S
Molecular Weight299.87 g/mol
Exact Mass299.12
IUPAC Name1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(/NCCCc1ccc(Cl)cc1)NCCSC
InChIInChI=1S/C14H22ClN3S/c1-16-14(18-10-11-19-2)17-9-3-4-12-5-7-13(15)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H2,16,17,18)
InChIKeyYSMHQPXMCJZSAC-UHFFFAOYSA-N
XLogP2.80
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111963433
1-[3-(4-chlorophenyl)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111390889
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344883
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785810
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111555033
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111604417
1-[2-(4-chlorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110914009
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708162
2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111344939

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111343921) is 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(/NCCCc1ccc(Cl)cc1)NCCSC.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is YSMHQPXMCJZSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S/c1-16-14(18-10-11-19-2)17-9-3-4-12-5-7-13(15)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 299.87 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111343921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).