1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine

C11H16N4O3S — CID 159787352

IUPAC1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine
SMILES[H]/N=C(\N)N(C(=O)c1cccc(S(C)(=O)=O)c1)N(C)C
InChIInChI=1S/C11H16N4O3S/c1-14(2)15(11(12)13)10(16)8-5-4-6-9(7-8)19(3,17)18/h4-7H,1-3H3,(H3,12,13)
InChIKeyNICSBDFPDVIXGJ-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.10
Rot. Bonds3

About 1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine

1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine (PubChem CID 159787352) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine.

Molecular Properties

Compound Name1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine
PubChem CID159787352
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine
SMILES[H]/N=C(\N)N(C(=O)c1cccc(S(C)(=O)=O)c1)N(C)C
InChIInChI=1S/C11H16N4O3S/c1-14(2)15(11(12)13)10(16)8-5-4-6-9(7-8)19(3,17)18/h4-7H,1-3H3,(H3,12,13)
InChIKeyNICSBDFPDVIXGJ-UHFFFAOYSA-N
XLogP-0.10
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine?
The IUPAC name of 1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine (CID 159787352) is 1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine.
What is the SMILES notation for 1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine?
The canonical SMILES for 1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine is [H]/N=C(\N)N(C(=O)c1cccc(S(C)(=O)=O)c1)N(C)C.
What is the InChIKey of 1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine?
The InChIKey is NICSBDFPDVIXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-14(2)15(11(12)13)10(16)8-5-4-6-9(7-8)19(3,17)18/h4-7H,1-3H3,(H3,12,13).
What are the key properties of 1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine?
1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine has a molecular weight of 284.34 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine is sourced from PubChem (CID 159787352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).