2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide

C9H18N2S2 — CID 43296655

IUPAC2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide
SMILESCC(CN(C)C1CCSC1)C(N)=S
InChIInChI=1S/C9H18N2S2/c1-7(9(10)12)5-11(2)8-3-4-13-6-8/h7-8H,3-6H2,1-2H3,(H2,10,12)
InChIKeyADDPXIHDJBNXGG-UHFFFAOYSA-N
MW218.39 g/mol
LogP1.35
Rot. Bonds4

About 2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide

2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide (PubChem CID 43296655) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide
PubChem CID43296655
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Name2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide
SMILESCC(CN(C)C1CCSC1)C(N)=S
InChIInChI=1S/C9H18N2S2/c1-7(9(10)12)5-11(2)8-3-4-13-6-8/h7-8H,3-6H2,1-2H3,(H2,10,12)
InChIKeyADDPXIHDJBNXGG-UHFFFAOYSA-N
XLogP1.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 51.35
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-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide (CID 43296655) is 2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide is CC(CN(C)C1CCSC1)C(N)=S.
What is the InChIKey of 2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide?
The InChIKey is ADDPXIHDJBNXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S2/c1-7(9(10)12)5-11(2)8-3-4-13-6-8/h7-8H,3-6H2,1-2H3,(H2,10,12).
What are the key properties of 2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide?
2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide has a molecular weight of 218.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(thiolan-3-yl)amino]propanethioamide is sourced from PubChem (CID 43296655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).