4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide

C10H10N4O3S — CID 10849356

IUPAC4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C#N
InChIInChI=1S/C10H10N4O3S/c1-18(16,17)8-4-6(2-3-7(8)5-11)9(15)14-10(12)13/h2-4H,1H3,(H4,12,13,14,15)
InChIKeyASFBPCUWKPJTES-UHFFFAOYSA-N
MW266.28 g/mol
LogP-0.62
Rot. Bonds2

About 4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide

4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide (PubChem CID 10849356) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide
PubChem CID10849356
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C#N
InChIInChI=1S/C10H10N4O3S/c1-18(16,17)8-4-6(2-3-7(8)5-11)9(15)14-10(12)13/h2-4H,1H3,(H4,12,13,14,15)
InChIKeyASFBPCUWKPJTES-UHFFFAOYSA-N
XLogP-0.62
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 5-0.62
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 4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The IUPAC name of 4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide (CID 10849356) is 4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C#N.
What is the InChIKey of 4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The InChIKey is ASFBPCUWKPJTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-18(16,17)8-4-6(2-3-7(8)5-11)9(15)14-10(12)13/h2-4H,1H3,(H4,12,13,14,15).
What are the key properties of 4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide has a molecular weight of 266.28 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide is sourced from PubChem (CID 10849356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).