1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea

C9H9F3N4O3S — CID 146033611

IUPAC1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
SMILESNC(N)=NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H9F3N4O3S/c10-9(11,12)5-3-1-2-4-6(5)20(18,19)16-8(17)15-7(13)14/h1-4H,(H5,13,14,15,16,17)
InChIKeyVPHWAXAVJXQLJQ-UHFFFAOYSA-N
MW310.26 g/mol
LogP0.38
Rot. Bonds2

About 1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea

1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea (PubChem CID 146033611) has the molecular formula C9H9F3N4O3S and a molecular weight of 310.26 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
PubChem CID146033611
Molecular FormulaC9H9F3N4O3S
Molecular Weight310.26 g/mol
Exact Mass310.03
IUPAC Name1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
SMILESNC(N)=NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H9F3N4O3S/c10-9(11,12)5-3-1-2-4-6(5)20(18,19)16-8(17)15-7(13)14/h1-4H,(H5,13,14,15,16,17)
InChIKeyVPHWAXAVJXQLJQ-UHFFFAOYSA-N
XLogP0.38
TPSA127.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 50.38
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-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The IUPAC name of 1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea (CID 146033611) is 1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea is NC(N)=NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The InChIKey is VPHWAXAVJXQLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O3S/c10-9(11,12)5-3-1-2-4-6(5)20(18,19)16-8(17)15-7(13)14/h1-4H,(H5,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea has a molecular weight of 310.26 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea is sourced from PubChem (CID 146033611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).