2-methylsulfanylpropanethioamide

C4H9NS2 — CID 139929935

IUPAC2-methylsulfanylpropanethioamide
SMILESCSC(C)C(N)=S
InChIInChI=1S/C4H9NS2/c1-3(7-2)4(5)6/h3H,1-2H3,(H2,5,6)
InChIKeyXJHVFYACKPFZCT-UHFFFAOYSA-N
MW135.26 g/mol
LogP1.02
Rot. Bonds2

About 2-methylsulfanylpropanethioamide

2-methylsulfanylpropanethioamide (PubChem CID 139929935) has the molecular formula C4H9NS2 and a molecular weight of 135.26 g/mol. Its IUPAC name is 2-methylsulfanylpropanethioamide.

Molecular Properties

Compound Name2-methylsulfanylpropanethioamide
PubChem CID139929935
Molecular FormulaC4H9NS2
Molecular Weight135.26 g/mol
Exact Mass135.02
IUPAC Name2-methylsulfanylpropanethioamide
SMILESCSC(C)C(N)=S
InChIInChI=1S/C4H9NS2/c1-3(7-2)4(5)6/h3H,1-2H3,(H2,5,6)
InChIKeyXJHVFYACKPFZCT-UHFFFAOYSA-N
XLogP1.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.26
LogP ≤ 51.02
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-methylsulfanylpropanethioamide?
The IUPAC name of 2-methylsulfanylpropanethioamide (CID 139929935) is 2-methylsulfanylpropanethioamide.
What is the SMILES notation for 2-methylsulfanylpropanethioamide?
The canonical SMILES for 2-methylsulfanylpropanethioamide is CSC(C)C(N)=S.
What is the InChIKey of 2-methylsulfanylpropanethioamide?
The InChIKey is XJHVFYACKPFZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS2/c1-3(7-2)4(5)6/h3H,1-2H3,(H2,5,6).
What are the key properties of 2-methylsulfanylpropanethioamide?
2-methylsulfanylpropanethioamide has a molecular weight of 135.26 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylpropanethioamide is sourced from PubChem (CID 139929935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).