2-ethylsulfanylpropanethioamide

C5H11NS2 — CID 71756826

IUPAC2-ethylsulfanylpropanethioamide
SMILESCCSC(C)C(N)=S
InChIInChI=1S/C5H11NS2/c1-3-8-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7)
InChIKeyHDOSRIBDCCNWLE-UHFFFAOYSA-N
MW149.28 g/mol
LogP1.41
Rot. Bonds3

About 2-ethylsulfanylpropanethioamide

2-ethylsulfanylpropanethioamide (PubChem CID 71756826) has the molecular formula C5H11NS2 and a molecular weight of 149.28 g/mol. Its IUPAC name is 2-ethylsulfanylpropanethioamide.

Molecular Properties

Compound Name2-ethylsulfanylpropanethioamide
PubChem CID71756826
Molecular FormulaC5H11NS2
Molecular Weight149.28 g/mol
Exact Mass149.03
IUPAC Name2-ethylsulfanylpropanethioamide
SMILESCCSC(C)C(N)=S
InChIInChI=1S/C5H11NS2/c1-3-8-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7)
InChIKeyHDOSRIBDCCNWLE-UHFFFAOYSA-N
XLogP1.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.28
LogP ≤ 51.41
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-ethylsulfanylpropanethioamide?
The IUPAC name of 2-ethylsulfanylpropanethioamide (CID 71756826) is 2-ethylsulfanylpropanethioamide.
What is the SMILES notation for 2-ethylsulfanylpropanethioamide?
The canonical SMILES for 2-ethylsulfanylpropanethioamide is CCSC(C)C(N)=S.
What is the InChIKey of 2-ethylsulfanylpropanethioamide?
The InChIKey is HDOSRIBDCCNWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS2/c1-3-8-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7).
What are the key properties of 2-ethylsulfanylpropanethioamide?
2-ethylsulfanylpropanethioamide has a molecular weight of 149.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylpropanethioamide is sourced from PubChem (CID 71756826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).