2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C17H30IN3S — CID 111792832

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NC(C)CCc1ccccc1.I
InChIInChI=1S/C17H29N3S.HI/c1-15(11-12-16-9-5-4-6-10-16)20-17(18-2)19-13-7-8-14-21-3;/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyVWBHAVOREPARPL-UHFFFAOYSA-N
MW435.42 g/mol
LogP3.93
Rot. Bonds9

About 2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111792832) has the molecular formula C17H30IN3S and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111792832
Molecular FormulaC17H30IN3S
Molecular Weight435.42 g/mol
Exact Mass435.12
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NC(C)CCc1ccccc1.I
InChIInChI=1S/C17H29N3S.HI/c1-15(11-12-16-9-5-4-6-10-16)20-17(18-2)19-13-7-8-14-21-3;/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyVWBHAVOREPARPL-UHFFFAOYSA-N
XLogP3.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 53.93
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'}

Analyze 2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
CID 111172561
2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine
CID 111792896
ethyl 4-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111172642
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761608
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171777
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111792851
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171650
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171806
2-methyl-1-(3-methylbutan-2-yl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111001612
2-methyl-1-(4-phenylbutan-2-yl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111172186
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111767844

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111792832) is 2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is VWBHAVOREPARPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S.HI/c1-15(11-12-16-9-5-4-6-10-16)20-17(18-2)19-13-7-8-14-21-3;/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 435.42 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111792832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).