1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea

C20H20F6N10O8S2 — CID 165363604

IUPAC1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
SMILES[H]/N=C(\NC(N)=O)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F.[H]/N=C(\NC(N)=O)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/2C10H10F3N5O4S/c2*11-10(12,13)5-3-1-2-4-6(5)23(21,22)18-9(20)17-7(14)16-8(15)19/h2*1-4H,(H6,14,15,16,17,18,19,20)
InChIKeyDHHPOBXNYWXCPB-UHFFFAOYSA-N
MW706.56 g/mol
LogP0.59
Rot. Bonds4

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

1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea (PubChem CID 165363604) has the molecular formula C20H20F6N10O8S2 and a molecular weight of 706.56 g/mol. Its IUPAC name is 1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
PubChem CID165363604
Molecular FormulaC20H20F6N10O8S2
Molecular Weight706.56 g/mol
Exact Mass706.08
IUPAC Name1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
SMILES[H]/N=C(\NC(N)=O)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F.[H]/N=C(\NC(N)=O)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/2C10H10F3N5O4S/c2*11-10(12,13)5-3-1-2-4-6(5)23(21,22)18-9(20)17-7(14)16-8(15)19/h2*1-4H,(H6,14,15,16,17,18,19,20)
InChIKeyDHHPOBXNYWXCPB-UHFFFAOYSA-N
XLogP0.59
TPSA308.48 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.56
LogP ≤ 50.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate
CID 173492817
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide
CID 62652720
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 36591659
2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62668032
N-benzhydryl-2-(trifluoromethyl)benzenesulfonamide
CID 2568637
2-(trifluoromethyl)-N-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 172801513
3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 167825235
2-[[2-(trifluoromethyl)phenyl]sulfonylamino]oxyacetic acid
CID 60661367
N'-[2-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
CID 26966737
[2-(trifluoromethyl)anilino]urea
CID 141255172

Frequently Asked Questions

What is the IUPAC name of 1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The IUPAC name of 1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea (CID 165363604) is 1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea is [H]/N=C(\NC(N)=O)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F.[H]/N=C(\NC(N)=O)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The InChIKey is DHHPOBXNYWXCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10F3N5O4S/c2*11-10(12,13)5-3-1-2-4-6(5)23(21,22)18-9(20)17-7(14)16-8(15)19/h2*1-4H,(H6,14,15,16,17,18,19,20).
What are the key properties of 1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea has a molecular weight of 706.56 g/mol, XLogP of 0.59, 4 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea is sourced from PubChem (CID 165363604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).