4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione

C14H17NS2 — CID 82362733

IUPAC4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione
SMILESCc1sc(=S)[nH]c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H17NS2/c1-9-12(15-13(16)17-9)10-5-7-11(8-6-10)14(2,3)4/h5-8H,1-4H3,(H,15,16)
InChIKeyGWAOHWMPQDHJSF-UHFFFAOYSA-N
MW263.43 g/mol
LogP5.08
Rot. Bonds1

About 4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione

4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione (PubChem CID 82362733) has the molecular formula C14H17NS2 and a molecular weight of 263.43 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione
PubChem CID82362733
Molecular FormulaC14H17NS2
Molecular Weight263.43 g/mol
Exact Mass263.08
IUPAC Name4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione
SMILESCc1sc(=S)[nH]c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H17NS2/c1-9-12(15-13(16)17-9)10-5-7-11(8-6-10)14(2,3)4/h5-8H,1-4H3,(H,15,16)
InChIKeyGWAOHWMPQDHJSF-UHFFFAOYSA-N
XLogP5.08
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-tert-butylphenyl)-4-methyl-3H-1,3-oxazole-2-thione
CID 59755586
1-tert-butyl-4-methylbenzene
CID 163486601
5-amino-4-(4-methoxyphenyl)-3H-1,3-thiazole-2-thione
CID 28805707
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione
CID 28805751
6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 166989988
2-(4-tert-butylphenyl)-5-methyl-1H-imidazole
CID 44512575
CID 142053160
CID 142053160
methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione
CID 159575806
1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene
CID 14668874
2-(4-tert-butylphenyl)-4,5-dihydro-1,3-thiazole
CID 165346704
3-(4-tert-butylphenyl)-2-phenyl-1H-indole
CID 12065981

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione (CID 82362733) is 4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione is Cc1sc(=S)[nH]c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione?
The InChIKey is GWAOHWMPQDHJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS2/c1-9-12(15-13(16)17-9)10-5-7-11(8-6-10)14(2,3)4/h5-8H,1-4H3,(H,15,16).
What are the key properties of 4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione?
4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione has a molecular weight of 263.43 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 82362733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).