1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea

C11H14N6O5S2 — CID 101134254

IUPAC1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea
SMILESCCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)N=C(N)N
InChIInChI=1S/C11H14N6O5S2/c1-2-23(19,20)8-9(17-6-4-3-5-7(17)14-8)24(21,22)16-11(18)15-10(12)13/h3-6H,2H2,1H3,(H5,12,13,15,16,18)
InChIKeyQVPXXOJRJDDMIV-UHFFFAOYSA-N
MW374.40 g/mol
LogP-1.20
Rot. Bonds4

About 1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea

1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea (PubChem CID 101134254) has the molecular formula C11H14N6O5S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea
PubChem CID101134254
Molecular FormulaC11H14N6O5S2
Molecular Weight374.40 g/mol
Exact Mass374.05
IUPAC Name1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea
SMILESCCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)N=C(N)N
InChIInChI=1S/C11H14N6O5S2/c1-2-23(19,20)8-9(17-6-4-3-5-7(17)14-8)24(21,22)16-11(18)15-10(12)13/h3-6H,2H2,1H3,(H5,12,13,15,16,18)
InChIKeyQVPXXOJRJDDMIV-UHFFFAOYSA-N
XLogP-1.20
TPSA179.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea?
The IUPAC name of 1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea (CID 101134254) is 1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea.
What is the SMILES notation for 1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea?
The canonical SMILES for 1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea is CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea?
The InChIKey is QVPXXOJRJDDMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O5S2/c1-2-23(19,20)8-9(17-6-4-3-5-7(17)14-8)24(21,22)16-11(18)15-10(12)13/h3-6H,2H2,1H3,(H5,12,13,15,16,18).
What are the key properties of 1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea?
1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea has a molecular weight of 374.40 g/mol, XLogP of -1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea is sourced from PubChem (CID 101134254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).