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

C20H19FN4O2S — CID 142490231

IUPAC1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccc(F)c1
InChIInChI=1S/C20H19FN4O2S/c21-15-6-3-7-16(11-15)28(27,23-12-22)25-20(26)24-19-17-8-1-4-13(17)10-14-5-2-9-18(14)19/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,23,24,25,26,27)
InChIKeyVMQAACIOHOFHJL-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.85
Rot. Bonds3

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

1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 142490231) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID142490231
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccc(F)c1
InChIInChI=1S/C20H19FN4O2S/c21-15-6-3-7-16(11-15)28(27,23-12-22)25-20(26)24-19-17-8-1-4-13(17)10-14-5-2-9-18(14)19/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,23,24,25,26,27)
InChIKeyVMQAACIOHOFHJL-UHFFFAOYSA-N
XLogP3.85
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.85
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-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 142490231) is 1-[N-cyano-S-(3-fluorophenyl)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-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccc(F)c1.
What is the InChIKey of 1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is VMQAACIOHOFHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-15-6-3-7-16(11-15)28(27,23-12-22)25-20(26)24-19-17-8-1-4-13(17)10-14-5-2-9-18(14)19/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,23,24,25,26,27).
What are the key properties of 1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 398.46 g/mol, XLogP of 3.85, 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-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 142490231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).