1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea

C4H4F5N3O4S — CID 174550629

IUPAC1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea
SMILESNC(=O)NC(=O)NS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H4F5N3O4S/c5-3(6,7)4(8,9)17(15,16)12-2(14)11-1(10)13/h(H4,10,11,12,13,14)
InChIKeyDCAQFDAYDNZIQW-UHFFFAOYSA-N
MW285.15 g/mol
LogP-0.15
Rot. Bonds2

About 1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea

1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea (PubChem CID 174550629) has the molecular formula C4H4F5N3O4S and a molecular weight of 285.15 g/mol. Its IUPAC name is 1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea.

Molecular Properties

Compound Name1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea
PubChem CID174550629
Molecular FormulaC4H4F5N3O4S
Molecular Weight285.15 g/mol
Exact Mass284.98
IUPAC Name1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea
SMILESNC(=O)NC(=O)NS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H4F5N3O4S/c5-3(6,7)4(8,9)17(15,16)12-2(14)11-1(10)13/h(H4,10,11,12,13,14)
InChIKeyDCAQFDAYDNZIQW-UHFFFAOYSA-N
XLogP-0.15
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)acetamide
CID 87267309
lithium 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)ethanesulfonamide
CID 173034743
lithium;hydride;bis(1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)ethanesulfonamide)
CID 173065488
N-(carbamoylcarbamoyl)carbamoyl fluoride
CID 22166147
1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 165363604
carbamoylurea;fluoroform
CID 174631914
CID 87103721
CID 87103721
CID 87267100
CID 87267100
1-aminosulfanyl-3-carbamoylurea
CID 87475269
sodium;1-bromo-3-carbamoylurea;hydride
CID 174408388
1-carbamoyl-3-(dihydroxyamino)urea
CID 3930640
CID 174966153
CID 174966153

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea?
The IUPAC name of 1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea (CID 174550629) is 1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea.
What is the SMILES notation for 1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea?
The canonical SMILES for 1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea is NC(=O)NC(=O)NS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea?
The InChIKey is DCAQFDAYDNZIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F5N3O4S/c5-3(6,7)4(8,9)17(15,16)12-2(14)11-1(10)13/h(H4,10,11,12,13,14).
What are the key properties of 1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea?
1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea has a molecular weight of 285.15 g/mol, XLogP of -0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-3-(1,1,2,2,2-pentafluoroethylsulfonyl)urea is sourced from PubChem (CID 174550629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).