1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C19H26N4O2S — CID 111289121

IUPAC1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C19H26N4O2S/c1-15-5-7-17(8-6-15)14-23(4)19(20-2)22-13-16-9-11-18(12-10-16)26(24,25)21-3/h5-12,21H,13-14H2,1-4H3,(H,20,22)
InChIKeyXVFZCIVVDDYTNK-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.11
Rot. Bonds6

About 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111289121) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111289121
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C19H26N4O2S/c1-15-5-7-17(8-6-15)14-23(4)19(20-2)22-13-16-9-11-18(12-10-16)26(24,25)21-3/h5-12,21H,13-14H2,1-4H3,(H,20,22)
InChIKeyXVFZCIVVDDYTNK-UHFFFAOYSA-N
XLogP2.11
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111289095
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111283024
1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950525
1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111294193
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111293629
1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 110950418
N-methyl-N-[(4-methylphenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 18114332
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111271625
3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272770
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111274756
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111289462
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111305342

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111289121) is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is XVFZCIVVDDYTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-15-5-7-17(8-6-15)14-23(4)19(20-2)22-13-16-9-11-18(12-10-16)26(24,25)21-3/h5-12,21H,13-14H2,1-4H3,(H,20,22).
What are the key properties of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 374.51 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111289121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).