3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide

C13H14N2OS2 — CID 6498108

IUPAC3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCSCc1ccccc1)Nc1nccs1
InChIInChI=1S/C13H14N2OS2/c16-12(15-13-14-7-9-18-13)6-8-17-10-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,14,15,16)
InChIKeyDVPQDVNSJUXJBD-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.41
Rot. Bonds6

About 3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide

3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 6498108) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID6498108
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCSCc1ccccc1)Nc1nccs1
InChIInChI=1S/C13H14N2OS2/c16-12(15-13-14-7-9-18-13)6-8-17-10-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,14,15,16)
InChIKeyDVPQDVNSJUXJBD-UHFFFAOYSA-N
XLogP3.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid
CID 94804434
3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100556333
N'-benzhydryl-N-(1,3-thiazol-2-yl)butanediamide
CID 23964431
2-benzylsulfonyl-N-(1,3-thiazol-2-yl)acetamide
CID 3158209
N,N'-bis(1,3-thiazol-2-yl)decanediamide
CID 17080102
3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 8797908
2-[benzyl(methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 18134023
2-(1-benzylimidazol-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 847800
3-phenyl-2-sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 169288578
6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylhexanoic acid
CID 117098014
3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 30396729
2-(3-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 6468138

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide (CID 6498108) is 3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide is O=C(CCSCc1ccccc1)Nc1nccs1.
What is the InChIKey of 3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is DVPQDVNSJUXJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c16-12(15-13-14-7-9-18-13)6-8-17-10-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,14,15,16).
What are the key properties of 3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide?
3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 278.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 6498108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).