1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C18H26N4O2S — CID 156840085

IUPAC1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILES[H]N=S(=O)(/C=C/C(C)(C)N)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C18H26N4O2S/c1-18(2,19)9-10-25(20,24)22-17(23)21-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h9-11H,3-8,19H2,1-2H3,(H3,20,21,22,23,24)/b10-9+
InChIKeyCDZSISWUFGNGOO-MDZDMXLPSA-N
MW362.50 g/mol
LogP3.00
Rot. Bonds4

About 1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 156840085) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID156840085
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILES[H]N=S(=O)(/C=C/C(C)(C)N)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C18H26N4O2S/c1-18(2,19)9-10-25(20,24)22-17(23)21-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h9-11H,3-8,19H2,1-2H3,(H3,20,21,22,23,24)/b10-9+
InChIKeyCDZSISWUFGNGOO-MDZDMXLPSA-N
XLogP3.00
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate
CID 156840065
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-methylpent-1-enyl]sulfonylurea
CID 155007218
1-[(E)-3-aminoprop-1-enyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2,2,2-trifluoroacetic acid
CID 175838123
1-[(Z)-3-aminoprop-1-enyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2,2,2-trifluoroacetic acid
CID 175838171
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529569
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid
CID 170717716
1-[[4-(bromomethyl)furan-2-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 170717815
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea
CID 156840081
CID 175947056
CID 175947056

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 156840085) is 1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is [H]N=S(=O)(/C=C/C(C)(C)N)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is CDZSISWUFGNGOO-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-18(2,19)9-10-25(20,24)22-17(23)21-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h9-11H,3-8,19H2,1-2H3,(H3,20,21,22,23,24)/b10-9+.
What are the key properties of 1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 362.50 g/mol, XLogP of 3.00, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 156840085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).