1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H23ClFN3O4S — CID 146603344

IUPAC1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(O)(O)c1ccc(S(N)(=O)=NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)c(Cl)c1
InChIInChI=1S/C21H23ClFN3O4S/c1-21(28,29)11-8-9-17(16(22)10-11)31(24,30)26-20(27)25-19-14-6-2-4-12(14)18(23)13-5-3-7-15(13)19/h8-10,28-29H,2-7H2,1H3,(H3,24,25,26,27,30)
InChIKeyPFKIRKMPAFKRSK-UHFFFAOYSA-N
MW467.95 g/mol
LogP3.55
Rot. Bonds3

About 1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146603344) has the molecular formula C21H23ClFN3O4S and a molecular weight of 467.95 g/mol. Its IUPAC name is 1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146603344
Molecular FormulaC21H23ClFN3O4S
Molecular Weight467.95 g/mol
Exact Mass467.11
IUPAC Name1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(O)(O)c1ccc(S(N)(=O)=NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)c(Cl)c1
InChIInChI=1S/C21H23ClFN3O4S/c1-21(28,29)11-8-9-17(16(22)10-11)31(24,30)26-20(27)25-19-14-6-2-4-12(14)18(23)13-5-3-7-15(13)19/h8-10,28-29H,2-7H2,1H3,(H3,24,25,26,27,30)
InChIKeyPFKIRKMPAFKRSK-UHFFFAOYSA-N
XLogP3.55
TPSA125.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;sulfane
CID 161368577
1-[amino-[3-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453289
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea;sulfane
CID 160816673
1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
CID 146610708
1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 175814452
1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
CID 146611286
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453321
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 137453041
1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610710
1-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348293

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146603344) is 1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(O)(O)c1ccc(S(N)(=O)=NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)c(Cl)c1.
What is the InChIKey of 1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is PFKIRKMPAFKRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O4S/c1-21(28,29)11-8-9-17(16(22)10-11)31(24,30)26-20(27)25-19-14-6-2-4-12(14)18(23)13-5-3-7-15(13)19/h8-10,28-29H,2-7H2,1H3,(H3,24,25,26,27,30).
What are the key properties of 1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 467.95 g/mol, XLogP of 3.55, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146603344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).