3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

C17H24N2O3S — CID 4957060

IUPAC3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C17H24N2O3S/c1-2-3-9-21-14-7-4-6-13(11-14)16(20)19-17(23)18-12-15-8-5-10-22-15/h4,6-7,11,15H,2-3,5,8-10,12H2,1H3,(H2,18,19,20,23)
InChIKeyKYQLFWJPXQMOGO-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.65
Rot. Bonds7

About 3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (PubChem CID 4957060) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
PubChem CID4957060
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C17H24N2O3S/c1-2-3-9-21-14-7-4-6-13(11-14)16(20)19-17(23)18-12-15-8-5-10-22-15/h4,6-7,11,15H,2-3,5,8-10,12H2,1H3,(H2,18,19,20,23)
InChIKeyKYQLFWJPXQMOGO-UHFFFAOYSA-N
XLogP2.65
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (CID 4957060) is 3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is CCCCOc1cccc(C(=O)NC(=S)NCC2CCCO2)c1.
What is the InChIKey of 3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is KYQLFWJPXQMOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-2-3-9-21-14-7-4-6-13(11-14)16(20)19-17(23)18-12-15-8-5-10-22-15/h4,6-7,11,15H,2-3,5,8-10,12H2,1H3,(H2,18,19,20,23).
What are the key properties of 3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 336.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 4957060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).