[2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol

C14H17NS2 — CID 82424310

IUPAC[2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol
SMILESCC(C)(C)c1ccc(-c2ncc(CS)s2)cc1
InChIInChI=1S/C14H17NS2/c1-14(2,3)11-6-4-10(5-7-11)13-15-8-12(9-16)17-13/h4-8,16H,9H2,1-3H3
InChIKeyVIHBETRPVXVKPU-UHFFFAOYSA-N
MW263.43 g/mol
LogP4.54
Rot. Bonds2

About [2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol

[2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol (PubChem CID 82424310) has the molecular formula C14H17NS2 and a molecular weight of 263.43 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol
PubChem CID82424310
Molecular FormulaC14H17NS2
Molecular Weight263.43 g/mol
Exact Mass263.08
IUPAC Name[2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol
SMILESCC(C)(C)c1ccc(-c2ncc(CS)s2)cc1
InChIInChI=1S/C14H17NS2/c1-14(2,3)11-6-4-10(5-7-11)13-15-8-12(9-16)17-13/h4-8,16H,9H2,1-3H3
InChIKeyVIHBETRPVXVKPU-UHFFFAOYSA-N
XLogP4.54
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-1,3-thiazol-5-yl)methanethiol
CID 82514756
N-methyl-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-amine
CID 115091957
4-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
CID 62651340
5-ethyl-2-pyridin-4-yl-1,3-thiazole
CID 59113493
[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]methanethiol
CID 82422702
4-(5-benzyl-1,3-thiazol-2-yl)aniline
CID 135222578
1-[2-(4-methylphenyl)-1,3-thiazol-5-yl]propan-2-ol
CID 115091903
[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methanamine
CID 61280356
3-[4-(5-ethyl-1,3-thiazol-2-yl)phenoxy]propan-1-ol
CID 157454552
1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine
CID 115091945
5-bromo-2-(4-tert-butylphenyl)-1,3-thiazol-4-amine
CID 116864269
2-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-ol
CID 82427139

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol (CID 82424310) is [2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol is CC(C)(C)c1ccc(-c2ncc(CS)s2)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol?
The InChIKey is VIHBETRPVXVKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS2/c1-14(2,3)11-6-4-10(5-7-11)13-15-8-12(9-16)17-13/h4-8,16H,9H2,1-3H3.
What are the key properties of [2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol?
[2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol has a molecular weight of 263.43 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82424310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).