3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide

C10H16N2O3S — CID 4038227

IUPAC3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide
SMILESCCCCC1(C(=O)NC(N)=S)CCOC1=O
InChIInChI=1S/C10H16N2O3S/c1-2-3-4-10(5-6-15-8(10)14)7(13)12-9(11)16/h2-6H2,1H3,(H3,11,12,13,16)
InChIKeyQIOZWMPZRHZSOS-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.47
Rot. Bonds4

About 3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide

3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide (PubChem CID 4038227) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide.

Molecular Properties

Compound Name3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide
PubChem CID4038227
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide
SMILESCCCCC1(C(=O)NC(N)=S)CCOC1=O
InChIInChI=1S/C10H16N2O3S/c1-2-3-4-10(5-6-15-8(10)14)7(13)12-9(11)16/h2-6H2,1H3,(H3,11,12,13,16)
InChIKeyQIOZWMPZRHZSOS-UHFFFAOYSA-N
XLogP0.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide?
The IUPAC name of 3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide (CID 4038227) is 3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide.
What is the SMILES notation for 3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide?
The canonical SMILES for 3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide is CCCCC1(C(=O)NC(N)=S)CCOC1=O.
What is the InChIKey of 3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide?
The InChIKey is QIOZWMPZRHZSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-2-3-4-10(5-6-15-8(10)14)7(13)12-9(11)16/h2-6H2,1H3,(H3,11,12,13,16).
What are the key properties of 3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide?
3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide has a molecular weight of 244.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide is sourced from PubChem (CID 4038227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).