1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea

C8H8F3N5O3S — CID 146030227

IUPAC1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
SMILESNC(N)=NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C8H8F3N5O3S/c9-8(10,11)4-2-1-3-14-5(4)20(18,19)16-7(17)15-6(12)13/h1-3H,(H5,12,13,15,16,17)
InChIKeyHJQDQTGEWXKJEF-UHFFFAOYSA-N
MW311.25 g/mol
LogP-0.23
Rot. Bonds2

About 1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea

1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea (PubChem CID 146030227) has the molecular formula C8H8F3N5O3S and a molecular weight of 311.25 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
PubChem CID146030227
Molecular FormulaC8H8F3N5O3S
Molecular Weight311.25 g/mol
Exact Mass311.03
IUPAC Name1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
SMILESNC(N)=NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C8H8F3N5O3S/c9-8(10,11)4-2-1-3-14-5(4)20(18,19)16-7(17)15-6(12)13/h1-3H,(H5,12,13,15,16,17)
InChIKeyHJQDQTGEWXKJEF-UHFFFAOYSA-N
XLogP-0.23
TPSA140.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
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 1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea (CID 146030227) is 1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea is NC(N)=NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F.
What is the InChIKey of 1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The InChIKey is HJQDQTGEWXKJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5O3S/c9-8(10,11)4-2-1-3-14-5(4)20(18,19)16-7(17)15-6(12)13/h1-3H,(H5,12,13,15,16,17).
What are the key properties of 1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea has a molecular weight of 311.25 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea is sourced from PubChem (CID 146030227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).