5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione

C5H7NS3 — CID 70038130

IUPAC5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione
SMILESCSCc1c[nH]c(=S)s1
InChIInChI=1S/C5H7NS3/c1-8-3-4-2-6-5(7)9-4/h2H,3H2,1H3,(H,6,7)
InChIKeyQDNADEFGTAPCPX-UHFFFAOYSA-N
MW177.32 g/mol
LogP2.67
Rot. Bonds2

About 5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione

5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione (PubChem CID 70038130) has the molecular formula C5H7NS3 and a molecular weight of 177.32 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione
PubChem CID70038130
Molecular FormulaC5H7NS3
Molecular Weight177.32 g/mol
Exact Mass176.97
IUPAC Name5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione
SMILESCSCc1c[nH]c(=S)s1
InChIInChI=1S/C5H7NS3/c1-8-3-4-2-6-5(7)9-4/h2H,3H2,1H3,(H,6,7)
InChIKeyQDNADEFGTAPCPX-UHFFFAOYSA-N
XLogP2.67
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione (CID 70038130) is 5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione is CSCc1c[nH]c(=S)s1.
What is the InChIKey of 5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione?
The InChIKey is QDNADEFGTAPCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS3/c1-8-3-4-2-6-5(7)9-4/h2H,3H2,1H3,(H,6,7).
What are the key properties of 5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione?
5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione has a molecular weight of 177.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 70038130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).