2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide

C8H16N2O2S2 — CID 522321

IUPAC2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide
SMILESCC(S)C(=O)NCCNC(=O)C(C)S
InChIInChI=1S/C8H16N2O2S2/c1-5(13)7(11)9-3-4-10-8(12)6(2)14/h5-6,13-14H,3-4H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyNQBOCGBWMCQBAA-UHFFFAOYSA-N
MW236.36 g/mol
LogP-0.14
Rot. Bonds5

About 2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide

2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide (PubChem CID 522321) has the molecular formula C8H16N2O2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide.

Molecular Properties

Compound Name2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide
PubChem CID522321
Molecular FormulaC8H16N2O2S2
Molecular Weight236.36 g/mol
Exact Mass236.07
IUPAC Name2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide
SMILESCC(S)C(=O)NCCNC(=O)C(C)S
InChIInChI=1S/C8H16N2O2S2/c1-5(13)7(11)9-3-4-10-8(12)6(2)14/h5-6,13-14H,3-4H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyNQBOCGBWMCQBAA-UHFFFAOYSA-N
XLogP-0.14
TPSA58.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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(2R)-2-amino-3-[[(2R)-2-amino-3-(diethylamino)-3-oxopropyl]disulfanyl]-N,N-diethylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide?
The IUPAC name of 2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide (CID 522321) is 2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide.
What is the SMILES notation for 2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide?
The canonical SMILES for 2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide is CC(S)C(=O)NCCNC(=O)C(C)S.
What is the InChIKey of 2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide?
The InChIKey is NQBOCGBWMCQBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S2/c1-5(13)7(11)9-3-4-10-8(12)6(2)14/h5-6,13-14H,3-4H2,1-2H3,(H,9,11)(H,10,12).
What are the key properties of 2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide?
2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide has a molecular weight of 236.36 g/mol, XLogP of -0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N-[2-(2-sulfanylpropanoylamino)ethyl]propanamide is sourced from PubChem (CID 522321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).