1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea

C17H31N3O3S — CID 167956442

IUPAC1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea
SMILESO=C(NCCCN1CCS(=O)(=O)CC1)NC1CC2CCCC(C2)C1
InChIInChI=1S/C17H31N3O3S/c21-17(19-16-12-14-3-1-4-15(11-14)13-16)18-5-2-6-20-7-9-24(22,23)10-8-20/h14-16H,1-13H2,(H2,18,19,21)
InChIKeyUMLORXIQOYPZOL-UHFFFAOYSA-N
MW357.52 g/mol
LogP1.37
Rot. Bonds5

About 1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea

1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea (PubChem CID 167956442) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea.

Molecular Properties

Compound Name1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea
PubChem CID167956442
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC Name1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea
SMILESO=C(NCCCN1CCS(=O)(=O)CC1)NC1CC2CCCC(C2)C1
InChIInChI=1S/C17H31N3O3S/c21-17(19-16-12-14-3-1-4-15(11-14)13-16)18-5-2-6-20-7-9-24(22,23)10-8-20/h14-16H,1-13H2,(H2,18,19,21)
InChIKeyUMLORXIQOYPZOL-UHFFFAOYSA-N
XLogP1.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea with MolForge

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Related Compounds

1-cyclopropyl-3-(3-piperidin-1-ylpropyl)urea
CID 55457976
1-cyclohexyl-3-(5-piperidin-1-ylpentyl)urea
CID 110446919
1-cyclobutyl-3-(2-pyrrolidin-1-ylethyl)urea
CID 115617971
1-butyl-3-(1,1-dioxothian-4-yl)urea
CID 115585815
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 95134797
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]hydrazine
CID 22326506
3-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66030259
1-cyclobutyl-3-(3-hydroxypropyl)urea
CID 115642270
1-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 71914618
1-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 97080337
1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 86998859

Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea?
The IUPAC name of 1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea (CID 167956442) is 1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea.
What is the SMILES notation for 1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea?
The canonical SMILES for 1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea is O=C(NCCCN1CCS(=O)(=O)CC1)NC1CC2CCCC(C2)C1.
What is the InChIKey of 1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea?
The InChIKey is UMLORXIQOYPZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3S/c21-17(19-16-12-14-3-1-4-15(11-14)13-16)18-5-2-6-20-7-9-24(22,23)10-8-20/h14-16H,1-13H2,(H2,18,19,21).
What are the key properties of 1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea?
1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea has a molecular weight of 357.52 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.3.1]nonanyl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea is sourced from PubChem (CID 167956442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).