3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C20H31IN4O2S2 — CID 109423305

IUPAC3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCC(CS(=O)(=O)c1ccc(C)c(C)c1)N/C(=N/C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H30N4O2S2.HI/c1-7-17(13-28(25,26)19-9-8-14(2)15(3)10-19)23-20(21-5)24(6)11-18-12-27-16(4)22-18;/h8-10,12,17H,7,11,13H2,1-6H3,(H,21,23);1H
InChIKeyMMUZBDCJRQEAGD-UHFFFAOYSA-N
MW550.53 g/mol
LogP3.95
Rot. Bonds7

About 3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423305) has the molecular formula C20H31IN4O2S2 and a molecular weight of 550.53 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109423305
Molecular FormulaC20H31IN4O2S2
Molecular Weight550.53 g/mol
Exact Mass550.09
IUPAC Name3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCC(CS(=O)(=O)c1ccc(C)c(C)c1)N/C(=N/C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H30N4O2S2.HI/c1-7-17(13-28(25,26)19-9-8-14(2)15(3)10-19)23-20(21-5)24(6)11-18-12-27-16(4)22-18;/h8-10,12,17H,7,11,13H2,1-6H3,(H,21,23);1H
InChIKeyMMUZBDCJRQEAGD-UHFFFAOYSA-N
XLogP3.95
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423305) is 3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCC(CS(=O)(=O)c1ccc(C)c(C)c1)N/C(=N/C)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is MMUZBDCJRQEAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S2.HI/c1-7-17(13-28(25,26)19-9-8-14(2)15(3)10-19)23-20(21-5)24(6)11-18-12-27-16(4)22-18;/h8-10,12,17H,7,11,13H2,1-6H3,(H,21,23);1H.
What are the key properties of 3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 550.53 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).