1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea

C11H13F3N4O3S — CID 146031873

IUPAC1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
SMILESNC(N)=NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F
InChIInChI=1S/C11H13F3N4O3S/c12-11(13,14)6-5-7-3-1-2-4-8(7)22(20,21)18-10(19)17-9(15)16/h1-4H,5-6H2,(H5,15,16,17,18,19)
InChIKeyJWTNDJFRSJOTRB-UHFFFAOYSA-N
MW338.31 g/mol
LogP0.85
Rot. Bonds4

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

1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea (PubChem CID 146031873) has the molecular formula C11H13F3N4O3S and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
PubChem CID146031873
Molecular FormulaC11H13F3N4O3S
Molecular Weight338.31 g/mol
Exact Mass338.07
IUPAC Name1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
SMILESNC(N)=NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F
InChIInChI=1S/C11H13F3N4O3S/c12-11(13,14)6-5-7-3-1-2-4-8(7)22(20,21)18-10(19)17-9(15)16/h1-4H,5-6H2,(H5,15,16,17,18,19)
InChIKeyJWTNDJFRSJOTRB-UHFFFAOYSA-N
XLogP0.85
TPSA127.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.85
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-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
The IUPAC name of 1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea (CID 146031873) is 1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
The canonical SMILES for 1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea is NC(N)=NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F.
What is the InChIKey of 1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
The InChIKey is JWTNDJFRSJOTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3S/c12-11(13,14)6-5-7-3-1-2-4-8(7)22(20,21)18-10(19)17-9(15)16/h1-4H,5-6H2,(H5,15,16,17,18,19).
What are the key properties of 1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea has a molecular weight of 338.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea is sourced from PubChem (CID 146031873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).