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

C22H33IN4O2S2 — CID 111676977

IUPAC2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C22H32N4O2S2.HI/c1-17(2)26(5)30(27,28)21-13-11-19(12-14-21)16-25-22(23-4)24-15-18(3)29-20-9-7-6-8-10-20;/h6-14,17-18H,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyWZDSTUNVWTXICM-UHFFFAOYSA-N
MW576.57 g/mol
LogP4.18
Rot. Bonds9

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

2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111676977) has the molecular formula C22H33IN4O2S2 and a molecular weight of 576.57 g/mol. Its IUPAC name is 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111676977
Molecular FormulaC22H33IN4O2S2
Molecular Weight576.57 g/mol
Exact Mass576.11
IUPAC Name2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C22H32N4O2S2.HI/c1-17(2)26(5)30(27,28)21-13-11-19(12-14-21)16-25-22(23-4)24-15-18(3)29-20-9-7-6-8-10-20;/h6-14,17-18H,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyWZDSTUNVWTXICM-UHFFFAOYSA-N
XLogP4.18
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
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-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111890915
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119149005
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856757
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111711370
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111217668
N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 60584976
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111150441
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442
1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111677582
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-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111356307

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111676977) is 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is WZDSTUNVWTXICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S2.HI/c1-17(2)26(5)30(27,28)21-13-11-19(12-14-21)16-25-22(23-4)24-15-18(3)29-20-9-7-6-8-10-20;/h6-14,17-18H,15-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 576.57 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111676977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).