1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

C16H27IN4O3S — CID 111237570

IUPAC1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)NC(C)COC.I
InChIInChI=1S/C16H26N4O3S.HI/c1-12(11-23-3)19-16(17-2)18-10-13-4-8-15(9-5-13)24(21,22)20-14-6-7-14;/h4-5,8-9,12,14,20H,6-7,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyBVMGYRUFCAHJHG-UHFFFAOYSA-N
MW482.39 g/mol
LogP1.45
Rot. Bonds8

About 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (PubChem CID 111237570) has the molecular formula C16H27IN4O3S and a molecular weight of 482.39 g/mol. Its IUPAC name is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
PubChem CID111237570
Molecular FormulaC16H27IN4O3S
Molecular Weight482.39 g/mol
Exact Mass482.08
IUPAC Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)NC(C)COC.I
InChIInChI=1S/C16H26N4O3S.HI/c1-12(11-23-3)19-16(17-2)18-10-13-4-8-15(9-5-13)24(21,22)20-14-6-7-14;/h4-5,8-9,12,14,20H,6-7,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyBVMGYRUFCAHJHG-UHFFFAOYSA-N
XLogP1.45
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111235949
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110917458
methyl 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111234412
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895843
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940134
1-cyclopropyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110934369
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402799
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266714
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine;hydroiodide
CID 111127768
4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 75467563
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609854
1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234878

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (CID 111237570) is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)NC(C)COC.I.
What is the InChIKey of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The InChIKey is BVMGYRUFCAHJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S.HI/c1-12(11-23-3)19-16(17-2)18-10-13-4-8-15(9-5-13)24(21,22)20-14-6-7-14;/h4-5,8-9,12,14,20H,6-7,10-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide has a molecular weight of 482.39 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111237570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).