1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine

C13H22N6O2S — CID 54421645

IUPAC1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H22N6O2S/c1-9(2)16-12(14)18-13(15)17-10-5-7-11(8-6-10)22(20,21)19(3)4/h5-9H,1-4H3,(H5,14,15,16,17,18)
InChIKeyWBFVSBHPJCIDLE-UHFFFAOYSA-N
MW326.43 g/mol
LogP0.39
Rot. Bonds4

About 1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine

1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine (PubChem CID 54421645) has the molecular formula C13H22N6O2S and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine
PubChem CID54421645
Molecular FormulaC13H22N6O2S
Molecular Weight326.43 g/mol
Exact Mass326.15
IUPAC Name1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H22N6O2S/c1-9(2)16-12(14)18-13(15)17-10-5-7-11(8-6-10)22(20,21)19(3)4/h5-9H,1-4H3,(H5,14,15,16,17,18)
InChIKeyWBFVSBHPJCIDLE-UHFFFAOYSA-N
XLogP0.39
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 50.39
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine?
The IUPAC name of 1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine (CID 54421645) is 1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine is CC(C)/N=C(\N)N=C(N)Nc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine?
The InChIKey is WBFVSBHPJCIDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2S/c1-9(2)16-12(14)18-13(15)17-10-5-7-11(8-6-10)22(20,21)19(3)4/h5-9H,1-4H3,(H5,14,15,16,17,18).
What are the key properties of 1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine?
1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine has a molecular weight of 326.43 g/mol, XLogP of 0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[4-(dimethylsulfamoyl)anilino]methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 54421645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).