N-benzyl-3-sulfanylpropanamide

C10H13NOS — CID 15437129

IUPACN-benzyl-3-sulfanylpropanamide
SMILESO=C(CCS)NCc1ccccc1
InChIInChI=1S/C10H13NOS/c12-10(6-7-13)11-8-9-4-2-1-3-5-9/h1-5,13H,6-8H2,(H,11,12)
InChIKeyMYNMPJWAXBCQOH-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.62
Rot. Bonds4

About N-benzyl-3-sulfanylpropanamide

N-benzyl-3-sulfanylpropanamide (PubChem CID 15437129) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is N-benzyl-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-sulfanylpropanamide
PubChem CID15437129
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameN-benzyl-3-sulfanylpropanamide
SMILESO=C(CCS)NCc1ccccc1
InChIInChI=1S/C10H13NOS/c12-10(6-7-13)11-8-9-4-2-1-3-5-9/h1-5,13H,6-8H2,(H,11,12)
InChIKeyMYNMPJWAXBCQOH-UHFFFAOYSA-N
XLogP1.62
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-Benzylacrylamide
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Acetoacetobenzylamide
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N-benzyl-2-(phenylthio)acetamide
CID 846429

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-sulfanylpropanamide?
The IUPAC name of N-benzyl-3-sulfanylpropanamide (CID 15437129) is N-benzyl-3-sulfanylpropanamide.
What is the SMILES notation for N-benzyl-3-sulfanylpropanamide?
The canonical SMILES for N-benzyl-3-sulfanylpropanamide is O=C(CCS)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-sulfanylpropanamide?
The InChIKey is MYNMPJWAXBCQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c12-10(6-7-13)11-8-9-4-2-1-3-5-9/h1-5,13H,6-8H2,(H,11,12).
What are the key properties of N-benzyl-3-sulfanylpropanamide?
N-benzyl-3-sulfanylpropanamide has a molecular weight of 195.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-sulfanylpropanamide is sourced from PubChem (CID 15437129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).