1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine

C12H20N4O2S — CID 116512240

IUPAC1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine
SMILESCC(C)C/N=C(\NN)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H20N4O2S/c1-9(2)8-14-12(16-13)15-10-4-6-11(7-5-10)19(3,17)18/h4-7,9H,8,13H2,1-3H3,(H2,14,15,16)
InChIKeyKLCAUUCGDXOOQT-UHFFFAOYSA-N
MW284.39 g/mol
LogP0.98
Rot. Bonds4

About 1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine

1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine (PubChem CID 116512240) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine.

Molecular Properties

Compound Name1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine
PubChem CID116512240
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine
SMILESCC(C)C/N=C(\NN)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H20N4O2S/c1-9(2)8-14-12(16-13)15-10-4-6-11(7-5-10)19(3,17)18/h4-7,9H,8,13H2,1-3H3,(H2,14,15,16)
InChIKeyKLCAUUCGDXOOQT-UHFFFAOYSA-N
XLogP0.98
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide
CID 116511353
1-amino-2-(4-methylsulfonylphenyl)-3-phenylguanidine
CID 116512239
1-amino-3-[3-(dimethylamino)-4-methylphenyl]-2-(2-methylpropyl)guanidine
CID 116516122
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804
1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 116514314
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148897
2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
2-benzyl-1-(4-methylsulfonylphenyl)guanidine
CID 130567654
(2S)-2-amino-3-hydroxy-N-(4-methylsulfonylphenyl)propanamide;hydrochloride
CID 67615409
2,4-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 66178421
4-methylsulfonylbenzohydrazide
CID 11042107

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine?
The IUPAC name of 1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine (CID 116512240) is 1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine.
What is the SMILES notation for 1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine?
The canonical SMILES for 1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine is CC(C)C/N=C(\NN)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine?
The InChIKey is KLCAUUCGDXOOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9(2)8-14-12(16-13)15-10-4-6-11(7-5-10)19(3,17)18/h4-7,9H,8,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine?
1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine has a molecular weight of 284.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine is sourced from PubChem (CID 116512240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).