3-(2-sulfanylideneethylimino)propanamide

C5H8N2OS — CID 91351059

IUPAC3-(2-sulfanylideneethylimino)propanamide
SMILESNC(=O)C/C=N/CC=S
InChIInChI=1S/C5H8N2OS/c6-5(8)1-2-7-3-4-9/h2,4H,1,3H2,(H2,6,8)/b7-2+
InChIKeyHEJCTNMLLXGNIV-FARCUNLSSA-N
MW144.20 g/mol
LogP-0.07
Rot. Bonds4

About 3-(2-sulfanylideneethylimino)propanamide

3-(2-sulfanylideneethylimino)propanamide (PubChem CID 91351059) has the molecular formula C5H8N2OS and a molecular weight of 144.20 g/mol. Its IUPAC name is 3-(2-sulfanylideneethylimino)propanamide.

Molecular Properties

Compound Name3-(2-sulfanylideneethylimino)propanamide
PubChem CID91351059
Molecular FormulaC5H8N2OS
Molecular Weight144.20 g/mol
Exact Mass144.04
IUPAC Name3-(2-sulfanylideneethylimino)propanamide
SMILESNC(=O)C/C=N/CC=S
InChIInChI=1S/C5H8N2OS/c6-5(8)1-2-7-3-4-9/h2,4H,1,3H2,(H2,6,8)/b7-2+
InChIKeyHEJCTNMLLXGNIV-FARCUNLSSA-N
XLogP-0.07
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylideneethylimino)propanamide?
The IUPAC name of 3-(2-sulfanylideneethylimino)propanamide (CID 91351059) is 3-(2-sulfanylideneethylimino)propanamide.
What is the SMILES notation for 3-(2-sulfanylideneethylimino)propanamide?
The canonical SMILES for 3-(2-sulfanylideneethylimino)propanamide is NC(=O)C/C=N/CC=S.
What is the InChIKey of 3-(2-sulfanylideneethylimino)propanamide?
The InChIKey is HEJCTNMLLXGNIV-FARCUNLSSA-N. The full InChI is InChI=1S/C5H8N2OS/c6-5(8)1-2-7-3-4-9/h2,4H,1,3H2,(H2,6,8)/b7-2+.
What are the key properties of 3-(2-sulfanylideneethylimino)propanamide?
3-(2-sulfanylideneethylimino)propanamide has a molecular weight of 144.20 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylideneethylimino)propanamide is sourced from PubChem (CID 91351059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).