3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione

C11H11NS2 — CID 139599854

IUPAC3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione
SMILESC[C@@H](c1ccccc1)n1ccsc1=S
InChIInChI=1S/C11H11NS2/c1-9(10-5-3-2-4-6-10)12-7-8-14-11(12)13/h2-9H,1H3/t9-/m0/s1
InChIKeyJZNUEOYOSOEVNR-VIFPVBQESA-N
MW221.35 g/mol
LogP3.89
Rot. Bonds2

About 3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione

3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione (PubChem CID 139599854) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione
PubChem CID139599854
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione
SMILESC[C@@H](c1ccccc1)n1ccsc1=S
InChIInChI=1S/C11H11NS2/c1-9(10-5-3-2-4-6-10)12-7-8-14-11(12)13/h2-9H,1H3/t9-/m0/s1
InChIKeyJZNUEOYOSOEVNR-VIFPVBQESA-N
XLogP3.89
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione (CID 139599854) is 3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione is C[C@@H](c1ccccc1)n1ccsc1=S.
What is the InChIKey of 3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione?
The InChIKey is JZNUEOYOSOEVNR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11NS2/c1-9(10-5-3-2-4-6-10)12-7-8-14-11(12)13/h2-9H,1H3/t9-/m0/s1.
What are the key properties of 3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione?
3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione has a molecular weight of 221.35 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-phenylethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 139599854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).