4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide

C15H16N2O3S — CID 64835106

IUPAC4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCCN2C(=O)C3CC3C2=O)cc1
InChIInChI=1S/C15H16N2O3S/c16-13(21)9-2-4-10(5-3-9)20-7-1-6-17-14(18)11-8-12(11)15(17)19/h2-5,11-12H,1,6-8H2,(H2,16,21)
InChIKeyDCAAPIBMJKPXBN-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.09
Rot. Bonds6

About 4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide

4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide (PubChem CID 64835106) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide
PubChem CID64835106
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCCN2C(=O)C3CC3C2=O)cc1
InChIInChI=1S/C15H16N2O3S/c16-13(21)9-2-4-10(5-3-9)20-7-1-6-17-14(18)11-8-12(11)15(17)19/h2-5,11-12H,1,6-8H2,(H2,16,21)
InChIKeyDCAAPIBMJKPXBN-UHFFFAOYSA-N
XLogP1.09
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 61032116
3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834885
4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 62489959
4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide
CID 43290875
4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide
CID 115965319
4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
CID 63003583
4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
CID 43290506
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 43290386
4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 61441389
4-[3-(cyclohexylmethoxy)propoxy]benzenecarbothioamide
CID 62383372
2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513805
4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzamide
CID 67234428

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide (CID 64835106) is 4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCCN2C(=O)C3CC3C2=O)cc1.
What is the InChIKey of 4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide?
The InChIKey is DCAAPIBMJKPXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c16-13(21)9-2-4-10(5-3-9)20-7-1-6-17-14(18)11-8-12(11)15(17)19/h2-5,11-12H,1,6-8H2,(H2,16,21).
What are the key properties of 4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide?
4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide has a molecular weight of 304.37 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 64835106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).