2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide

C20H20FN3O2S — CID 155431912

IUPAC2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide
SMILESNC(=O)c1ccccc1SNC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2
InChIInChI=1S/C20H20FN3O2S/c21-17-11-6-3-8-13(11)18(14-9-4-7-12(14)17)23-20(26)24-27-16-10-2-1-5-15(16)19(22)25/h1-2,5,10H,3-4,6-9H2,(H2,22,25)(H2,23,24,26)
InChIKeyPULTWMIYGQIYFE-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.73
Rot. Bonds4

About 2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide

2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide (PubChem CID 155431912) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide.

Molecular Properties

Compound Name2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide
PubChem CID155431912
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide
SMILESNC(=O)c1ccccc1SNC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2
InChIInChI=1S/C20H20FN3O2S/c21-17-11-6-3-8-13(11)18(14-9-4-7-12(14)17)23-20(26)24-27-16-10-2-1-5-15(16)19(22)25/h1-2,5,10H,3-4,6-9H2,(H2,22,25)(H2,23,24,26)
InChIKeyPULTWMIYGQIYFE-UHFFFAOYSA-N
XLogP3.73
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide?
The IUPAC name of 2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide (CID 155431912) is 2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide.
What is the SMILES notation for 2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide?
The canonical SMILES for 2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide is NC(=O)c1ccccc1SNC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2.
What is the InChIKey of 2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide?
The InChIKey is PULTWMIYGQIYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c21-17-11-6-3-8-13(11)18(14-9-4-7-12(14)17)23-20(26)24-27-16-10-2-1-5-15(16)19(22)25/h1-2,5,10H,3-4,6-9H2,(H2,22,25)(H2,23,24,26).
What are the key properties of 2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide?
2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide has a molecular weight of 385.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylbenzamide is sourced from PubChem (CID 155431912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).