1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H18F2N4O2S — CID 146526284

IUPAC1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc(F)cc(F)c1
InChIInChI=1S/C20H18F2N4O2S/c21-14-8-15(22)10-16(9-14)29(28,24-11-23)26-20(27)25-19-17-5-1-3-12(17)7-13-4-2-6-18(13)19/h7-10H,1-6H2,(H2,24,25,26,27,28)
InChIKeySUSJSQONJMHHMC-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.99
Rot. Bonds3

About 1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146526284) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146526284
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC Name1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc(F)cc(F)c1
InChIInChI=1S/C20H18F2N4O2S/c21-14-8-15(22)10-16(9-14)29(28,24-11-23)26-20(27)25-19-17-5-1-3-12(17)7-13-4-2-6-18(13)19/h7-10H,1-6H2,(H2,24,25,26,27,28)
InChIKeySUSJSQONJMHHMC-UHFFFAOYSA-N
XLogP3.99
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146526284) is 1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc(F)cc(F)c1.
What is the InChIKey of 1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is SUSJSQONJMHHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c21-14-8-15(22)10-16(9-14)29(28,24-11-23)26-20(27)25-19-17-5-1-3-12(17)7-13-4-2-6-18(13)19/h7-10H,1-6H2,(H2,24,25,26,27,28).
What are the key properties of 1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 416.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-cyano-S-(3,5-difluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146526284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).