3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide

C12H17N3O2S — CID 55142333

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H17N3O2S/c1-15(11-5-6-18(16,17)8-11)10-4-2-3-9(7-10)12(13)14/h2-4,7,11H,5-6,8H2,1H3,(H3,13,14)
InChIKeyJBBXORZHRKGKED-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.59
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide

3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide (PubChem CID 55142333) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide
PubChem CID55142333
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H17N3O2S/c1-15(11-5-6-18(16,17)8-11)10-4-2-3-9(7-10)12(13)14/h2-4,7,11H,5-6,8H2,1H3,(H3,13,14)
InChIKeyJBBXORZHRKGKED-UHFFFAOYSA-N
XLogP0.59
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide (CID 55142333) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide?
The InChIKey is JBBXORZHRKGKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-15(11-5-6-18(16,17)8-11)10-4-2-3-9(7-10)12(13)14/h2-4,7,11H,5-6,8H2,1H3,(H3,13,14).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide?
3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide has a molecular weight of 267.35 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide is sourced from PubChem (CID 55142333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).