4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide

C11H22N2O3S2 — CID 106724887

IUPAC4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide
SMILESCC(C)(C)S(=O)(=O)CCN1CCOC(C(N)=S)C1
InChIInChI=1S/C11H22N2O3S2/c1-11(2,3)18(14,15)7-5-13-4-6-16-9(8-13)10(12)17/h9H,4-8H2,1-3H3,(H2,12,17)
InChIKeyDPCQCBIRVZNUAH-UHFFFAOYSA-N
MW294.44 g/mol
LogP0.19
Rot. Bonds4

About 4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide

4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide (PubChem CID 106724887) has the molecular formula C11H22N2O3S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide
PubChem CID106724887
Molecular FormulaC11H22N2O3S2
Molecular Weight294.44 g/mol
Exact Mass294.11
IUPAC Name4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide
SMILESCC(C)(C)S(=O)(=O)CCN1CCOC(C(N)=S)C1
InChIInChI=1S/C11H22N2O3S2/c1-11(2,3)18(14,15)7-5-13-4-6-16-9(8-13)10(12)17/h9H,4-8H2,1-3H3,(H2,12,17)
InChIKeyDPCQCBIRVZNUAH-UHFFFAOYSA-N
XLogP0.19
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide (CID 106724887) is 4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide is CC(C)(C)S(=O)(=O)CCN1CCOC(C(N)=S)C1.
What is the InChIKey of 4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide?
The InChIKey is DPCQCBIRVZNUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S2/c1-11(2,3)18(14,15)7-5-13-4-6-16-9(8-13)10(12)17/h9H,4-8H2,1-3H3,(H2,12,17).
What are the key properties of 4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide?
4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide has a molecular weight of 294.44 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfonylethyl)morpholine-2-carbothioamide is sourced from PubChem (CID 106724887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).