4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione

C7H9NS2 — CID 163969816

IUPAC4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione
SMILESC=C(C)c1sc(=S)[nH]c1C
InChIInChI=1S/C7H9NS2/c1-4(2)6-5(3)8-7(9)10-6/h1H2,2-3H3,(H,8,9)
InChIKeySPAITDAXAJGZLR-UHFFFAOYSA-N
MW171.29 g/mol
LogP3.15
Rot. Bonds1

About 4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione

4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione (PubChem CID 163969816) has the molecular formula C7H9NS2 and a molecular weight of 171.29 g/mol. Its IUPAC name is 4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione
PubChem CID163969816
Molecular FormulaC7H9NS2
Molecular Weight171.29 g/mol
Exact Mass171.02
IUPAC Name4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione
SMILESC=C(C)c1sc(=S)[nH]c1C
InChIInChI=1S/C7H9NS2/c1-4(2)6-5(3)8-7(9)10-6/h1H2,2-3H3,(H,8,9)
InChIKeySPAITDAXAJGZLR-UHFFFAOYSA-N
XLogP3.15
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione (CID 163969816) is 4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione is C=C(C)c1sc(=S)[nH]c1C.
What is the InChIKey of 4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione?
The InChIKey is SPAITDAXAJGZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS2/c1-4(2)6-5(3)8-7(9)10-6/h1H2,2-3H3,(H,8,9).
What are the key properties of 4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione?
4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione has a molecular weight of 171.29 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-prop-1-en-2-yl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 163969816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).