2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C15H27IN4S — CID 111345870

IUPAC2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC(C)N(C)c1ccccc1.I
InChIInChI=1S/C15H26N4S.HI/c1-13(19(3)14-8-6-5-7-9-14)12-18-15(16-2)17-10-11-20-4;/h5-9,13H,10-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyGQHVAFPCVCRWQD-UHFFFAOYSA-N
MW422.38 g/mol
LogP2.66
Rot. Bonds7

About 2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111345870) has the molecular formula C15H27IN4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111345870
Molecular FormulaC15H27IN4S
Molecular Weight422.38 g/mol
Exact Mass422.10
IUPAC Name2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC(C)N(C)c1ccccc1.I
InChIInChI=1S/C15H26N4S.HI/c1-13(19(3)14-8-6-5-7-9-14)12-18-15(16-2)17-10-11-20-4;/h5-9,13H,10-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyGQHVAFPCVCRWQD-UHFFFAOYSA-N
XLogP2.66
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 52.66
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-(2-methoxyethyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110939715
2-methyl-1-[2-(N-methylanilino)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126318
1,2-dimethyl-3-[2-(N-methylanilino)propyl]guanidine
CID 75493772
1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 110943546
1-(2,2-diphenylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345766
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192223
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 109408317
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351024
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 111693852
tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885868
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111605188
1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111343583

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111345870) is 2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSC)NCC(C)N(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is GQHVAFPCVCRWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S.HI/c1-13(19(3)14-8-6-5-7-9-14)12-18-15(16-2)17-10-11-20-4;/h5-9,13H,10-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 422.38 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111345870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).