2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C18H33IN4S — CID 111627777

IUPAC2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCCCN(C)c1ccccc1.I
InChIInChI=1S/C18H32N4S.HI/c1-19-18(21-14-8-10-16-23-3)20-13-7-9-15-22(2)17-11-5-4-6-12-17;/h4-6,11-12H,7-10,13-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyYWZYZYTWRHPZFZ-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.83
Rot. Bonds11

About 2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111627777) has the molecular formula C18H33IN4S and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111627777
Molecular FormulaC18H33IN4S
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCCCN(C)c1ccccc1.I
InChIInChI=1S/C18H32N4S.HI/c1-19-18(21-14-8-10-16-23-3)20-13-7-9-15-22(2)17-11-5-4-6-12-17;/h4-6,11-12H,7-10,13-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyYWZYZYTWRHPZFZ-UHFFFAOYSA-N
XLogP3.83
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.83
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629050
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111149833
1-(cyclopropylmethyl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111867904
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627945
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111353747
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111170884
1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628338
N-tert-butyl-2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]acetamide
CID 111382923
1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
CID 110965468
1-(2-ethoxyethyl)-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
CID 111894995
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628294

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111627777) is 2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCCCCN(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is YWZYZYTWRHPZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S.HI/c1-19-18(21-14-8-10-16-23-3)20-13-7-9-15-22(2)17-11-5-4-6-12-17;/h4-6,11-12H,7-10,13-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 464.46 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111627777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).