1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea

C15H25N3O3S — CID 167873077

IUPAC1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea
SMILESN#CC1(NC(=O)NC2CCS(=O)(=O)CC2)CCCCCCC1
InChIInChI=1S/C15H25N3O3S/c16-12-15(8-4-2-1-3-5-9-15)18-14(19)17-13-6-10-22(20,21)11-7-13/h13H,1-11H2,(H2,17,18,19)
InChIKeyNWZQXCFJXRUBTI-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.87
Rot. Bonds2

About 1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea

1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea (PubChem CID 167873077) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea.

Molecular Properties

Compound Name1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea
PubChem CID167873077
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea
SMILESN#CC1(NC(=O)NC2CCS(=O)(=O)CC2)CCCCCCC1
InChIInChI=1S/C15H25N3O3S/c16-12-15(8-4-2-1-3-5-9-15)18-14(19)17-13-6-10-22(20,21)11-7-13/h13H,1-11H2,(H2,17,18,19)
InChIKeyNWZQXCFJXRUBTI-UHFFFAOYSA-N
XLogP1.87
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-cyanocyclohexyl)-3-cyclopropylurea
CID 55209173
1-(1-cyanocyclooctyl)-3-cyclopropylurea
CID 62698920
1-(1-cyanocyclooctyl)-3-cyclohexylurea
CID 61124742
1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea
CID 116658255
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
1-(1-cyanocyclooctyl)-3-propan-2-ylurea
CID 61124743
N-(1-cyanocyclooctyl)cyclohexanecarboxamide
CID 54904581
N-(1-cyanocyclooctyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79673741
(2S)-2-amino-N-(1-cyanocyclopentyl)-2-cyclohexylacetamide
CID 70338332
1-amino-N-(1,1-dioxothian-4-yl)cyclopentane-1-carboxamide
CID 54925385
1-(1-cyanocycloheptyl)-3-propylurea
CID 61124420
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736550

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea?
The IUPAC name of 1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea (CID 167873077) is 1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea.
What is the SMILES notation for 1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea?
The canonical SMILES for 1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea is N#CC1(NC(=O)NC2CCS(=O)(=O)CC2)CCCCCCC1.
What is the InChIKey of 1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea?
The InChIKey is NWZQXCFJXRUBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c16-12-15(8-4-2-1-3-5-9-15)18-14(19)17-13-6-10-22(20,21)11-7-13/h13H,1-11H2,(H2,17,18,19).
What are the key properties of 1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea?
1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea has a molecular weight of 327.45 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea is sourced from PubChem (CID 167873077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).