1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

C17H31IN4O2S — CID 111150441

IUPAC1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-6-7-12-19-17(18-4)20-13-15-8-10-16(11-9-15)24(22,23)21(5)14(2)3;/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyWQURXVMZXZMRII-UHFFFAOYSA-N
MW482.43 g/mol
LogP2.80
Rot. Bonds8

About 1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111150441) has the molecular formula C17H31IN4O2S and a molecular weight of 482.43 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111150441
Molecular FormulaC17H31IN4O2S
Molecular Weight482.43 g/mol
Exact Mass482.12
IUPAC Name1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-6-7-12-19-17(18-4)20-13-15-8-10-16(11-9-15)24(22,23)21(5)14(2)3;/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyWQURXVMZXZMRII-UHFFFAOYSA-N
XLogP2.80
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.80
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-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119149005
1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111890915
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111398180
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111356307
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691727
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111971608
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417005
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111939421
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111204281
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223318
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130255

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (CID 111150441) is 1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.I.
What is the InChIKey of 1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WQURXVMZXZMRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S.HI/c1-6-7-12-19-17(18-4)20-13-15-8-10-16(11-9-15)24(22,23)21(5)14(2)3;/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 482.43 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111150441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).