2-methylsulfanylethanethioamide

C3H7NS2 — CID 19014065

IUPAC2-methylsulfanylethanethioamide
SMILESCSCC(N)=S
InChIInChI=1S/C3H7NS2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)
InChIKeySDOUORGMDGJIIJ-UHFFFAOYSA-N
MW121.23 g/mol
LogP0.64
Rot. Bonds2

About 2-methylsulfanylethanethioamide

2-methylsulfanylethanethioamide (PubChem CID 19014065) has the molecular formula C3H7NS2 and a molecular weight of 121.23 g/mol. Its IUPAC name is 2-methylsulfanylethanethioamide.

Molecular Properties

Compound Name2-methylsulfanylethanethioamide
PubChem CID19014065
Molecular FormulaC3H7NS2
Molecular Weight121.23 g/mol
Exact Mass121.00
IUPAC Name2-methylsulfanylethanethioamide
SMILESCSCC(N)=S
InChIInChI=1S/C3H7NS2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)
InChIKeySDOUORGMDGJIIJ-UHFFFAOYSA-N
XLogP0.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.23
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylsulfanylethanethioamide?
The IUPAC name of 2-methylsulfanylethanethioamide (CID 19014065) is 2-methylsulfanylethanethioamide.
What is the SMILES notation for 2-methylsulfanylethanethioamide?
The canonical SMILES for 2-methylsulfanylethanethioamide is CSCC(N)=S.
What is the InChIKey of 2-methylsulfanylethanethioamide?
The InChIKey is SDOUORGMDGJIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NS2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5).
What are the key properties of 2-methylsulfanylethanethioamide?
2-methylsulfanylethanethioamide has a molecular weight of 121.23 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethanethioamide is sourced from PubChem (CID 19014065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).