3-methyl-4-propan-2-yl-1,3-thiazole-2-thione

C7H11NS2 — CID 45096591

IUPAC3-methyl-4-propan-2-yl-1,3-thiazole-2-thione
SMILESCC(C)c1csc(=S)n1C
InChIInChI=1S/C7H11NS2/c1-5(2)6-4-10-7(9)8(6)3/h4-5H,1-3H3
InChIKeySEUKCIYJJVMHRV-UHFFFAOYSA-N
MW173.31 g/mol
LogP2.94
Rot. Bonds1

About 3-methyl-4-propan-2-yl-1,3-thiazole-2-thione

3-methyl-4-propan-2-yl-1,3-thiazole-2-thione (PubChem CID 45096591) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is 3-methyl-4-propan-2-yl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-methyl-4-propan-2-yl-1,3-thiazole-2-thione
PubChem CID45096591
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name3-methyl-4-propan-2-yl-1,3-thiazole-2-thione
SMILESCC(C)c1csc(=S)n1C
InChIInChI=1S/C7H11NS2/c1-5(2)6-4-10-7(9)8(6)3/h4-5H,1-3H3
InChIKeySEUKCIYJJVMHRV-UHFFFAOYSA-N
XLogP2.94
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 52.94
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-methyl-4-propan-2-yl-1,3-thiazole-2-thione?
The IUPAC name of 3-methyl-4-propan-2-yl-1,3-thiazole-2-thione (CID 45096591) is 3-methyl-4-propan-2-yl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-methyl-4-propan-2-yl-1,3-thiazole-2-thione?
The canonical SMILES for 3-methyl-4-propan-2-yl-1,3-thiazole-2-thione is CC(C)c1csc(=S)n1C.
What is the InChIKey of 3-methyl-4-propan-2-yl-1,3-thiazole-2-thione?
The InChIKey is SEUKCIYJJVMHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS2/c1-5(2)6-4-10-7(9)8(6)3/h4-5H,1-3H3.
What are the key properties of 3-methyl-4-propan-2-yl-1,3-thiazole-2-thione?
3-methyl-4-propan-2-yl-1,3-thiazole-2-thione has a molecular weight of 173.31 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propan-2-yl-1,3-thiazole-2-thione is sourced from PubChem (CID 45096591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).