2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C16H31IN4S — CID 111898480

IUPAC2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NCc1ccc(C)s1.I
InChIInChI=1S/C16H30N4S.HI/c1-13(2)20(5)11-7-6-10-18-16(17-4)19-12-15-9-8-14(3)21-15;/h8-9,13H,6-7,10-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyWNZZOIAHTOYZRE-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.46
Rot. Bonds8

About 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111898480) has the molecular formula C16H31IN4S and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111898480
Molecular FormulaC16H31IN4S
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NCc1ccc(C)s1.I
InChIInChI=1S/C16H30N4S.HI/c1-13(2)20(5)11-7-6-10-18-16(17-4)19-12-15-9-8-14(3)21-15;/h8-9,13H,6-7,10-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyWNZZOIAHTOYZRE-UHFFFAOYSA-N
XLogP3.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.46
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-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 110954845
methyl 6-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111897300
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971118
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide
CID 111227154
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769
ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111899297
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111216996
1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899283
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999435
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899117
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899155
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111899284

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111898480) is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCCN(C)C(C)C)NCc1ccc(C)s1.I.
What is the InChIKey of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is WNZZOIAHTOYZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S.HI/c1-13(2)20(5)11-7-6-10-18-16(17-4)19-12-15-9-8-14(3)21-15;/h8-9,13H,6-7,10-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 438.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).