1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C17H24N4O2S2 — CID 109422112

IUPAC1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H24N4O2S2/c1-13-20-15(12-24-13)11-21(3)17(18-2)19-10-9-14-5-7-16(8-6-14)25(4,22)23/h5-8,12H,9-11H2,1-4H3,(H,18,19)
InChIKeyMXGHKOYWPBVMHW-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.10
Rot. Bonds6

About 1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109422112) has the molecular formula C17H24N4O2S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109422112
Molecular FormulaC17H24N4O2S2
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC Name1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H24N4O2S2/c1-13-20-15(12-24-13)11-21(3)17(18-2)19-10-9-14-5-7-16(8-6-14)25(4,22)23/h5-8,12H,9-11H2,1-4H3,(H,18,19)
InChIKeyMXGHKOYWPBVMHW-UHFFFAOYSA-N
XLogP2.10
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.10
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'}

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Related Compounds

1,2-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422167
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420853
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109422383
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421506
3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422304
3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420806
3-[3-(methanesulfonamido)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425091
3-[2-(4-cyclopentyloxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424572
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 109421549
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111293197
3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421407

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109422112) is 1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is MXGHKOYWPBVMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2/c1-13-20-15(12-24-13)11-21(3)17(18-2)19-10-9-14-5-7-16(8-6-14)25(4,22)23/h5-8,12H,9-11H2,1-4H3,(H,18,19).
What are the key properties of 1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 380.54 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109422112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).