2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C15H25ClIN3S — CID 111627503

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCCSC.I
InChIInChI=1S/C15H24ClN3S.HI/c1-3-17-15(18-10-6-7-11-20-2)19-12-13-8-4-5-9-14(13)16;/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyPDPKPBMIWBDXSL-UHFFFAOYSA-N
MW441.81 g/mol
LogP4.16
Rot. Bonds8

About 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111627503) has the molecular formula C15H25ClIN3S and a molecular weight of 441.81 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111627503
Molecular FormulaC15H25ClIN3S
Molecular Weight441.81 g/mol
Exact Mass441.05
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCCSC.I
InChIInChI=1S/C15H24ClN3S.HI/c1-3-17-15(18-10-6-7-11-20-2)19-12-13-8-4-5-9-14(13)16;/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyPDPKPBMIWBDXSL-UHFFFAOYSA-N
XLogP4.16
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.81
LogP ≤ 54.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111174534
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111174315
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987476
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111174210
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111173993
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111175257
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111628500
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386
1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
CID 111174000

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111627503) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCCCCSC.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is PDPKPBMIWBDXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3S.HI/c1-3-17-15(18-10-6-7-11-20-2)19-12-13-8-4-5-9-14(13)16;/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 441.81 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111627503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).