2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide

C11H22N2S2 — CID 65248640

IUPAC2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide
SMILESCC1CSCCN1CCC(C)(C)C(N)=S
InChIInChI=1S/C11H22N2S2/c1-9-8-15-7-6-13(9)5-4-11(2,3)10(12)14/h9H,4-8H2,1-3H3,(H2,12,14)
InChIKeyGFARWLRTTWEAIT-UHFFFAOYSA-N
MW246.44 g/mol
LogP2.13
Rot. Bonds4

About 2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide

2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide (PubChem CID 65248640) has the molecular formula C11H22N2S2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide
PubChem CID65248640
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC Name2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide
SMILESCC1CSCCN1CCC(C)(C)C(N)=S
InChIInChI=1S/C11H22N2S2/c1-9-8-15-7-6-13(9)5-4-11(2,3)10(12)14/h9H,4-8H2,1-3H3,(H2,12,14)
InChIKeyGFARWLRTTWEAIT-UHFFFAOYSA-N
XLogP2.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide (CID 65248640) is 2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide is CC1CSCCN1CCC(C)(C)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide?
The InChIKey is GFARWLRTTWEAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-9-8-15-7-6-13(9)5-4-11(2,3)10(12)14/h9H,4-8H2,1-3H3,(H2,12,14).
What are the key properties of 2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide?
2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide has a molecular weight of 246.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide is sourced from PubChem (CID 65248640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).