[2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol

C14H17NS2 — CID 82433931

IUPAC[2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
SMILESCc1ccc(-c2nc(C(C)C)c(CS)s2)cc1
InChIInChI=1S/C14H17NS2/c1-9(2)13-12(8-16)17-14(15-13)11-6-4-10(3)5-7-11/h4-7,9,16H,8H2,1-3H3
InChIKeyWRSJTMIWXMYSLY-UHFFFAOYSA-N
MW263.43 g/mol
LogP4.67
Rot. Bonds3

About [2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol

[2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol (PubChem CID 82433931) has the molecular formula C14H17NS2 and a molecular weight of 263.43 g/mol. Its IUPAC name is [2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
PubChem CID82433931
Molecular FormulaC14H17NS2
Molecular Weight263.43 g/mol
Exact Mass263.08
IUPAC Name[2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
SMILESCc1ccc(-c2nc(C(C)C)c(CS)s2)cc1
InChIInChI=1S/C14H17NS2/c1-9(2)13-12(8-16)17-14(15-13)11-6-4-10(3)5-7-11/h4-7,9,16H,8H2,1-3H3
InChIKeyWRSJTMIWXMYSLY-UHFFFAOYSA-N
XLogP4.67
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.67
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

4-[4-propan-2-yl-5-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]phenol
CID 136889307
N-[[4-propan-2-yl-2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114365080
N-methyl-1-[2-(4-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanamine
CID 106849680
1-[2-(3-fluoro-5-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114364913
N-[[2-(4-ethylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82435037
[2-(3,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82435026
5-[(4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine
CID 62065378
N-[(2-phenyl-4-propan-2-yl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82433713
2-(4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carbaldehyde
CID 89093505
(4-propan-2-yl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanamine
CID 114361469
3-[2-(3-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid
CID 82433961
(4-propan-2-yl-2-quinoxalin-6-yl-1,3-thiazol-5-yl)methanamine
CID 114361436

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol (CID 82433931) is [2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol is Cc1ccc(-c2nc(C(C)C)c(CS)s2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
The InChIKey is WRSJTMIWXMYSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS2/c1-9(2)13-12(8-16)17-14(15-13)11-6-4-10(3)5-7-11/h4-7,9,16H,8H2,1-3H3.
What are the key properties of [2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
[2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol has a molecular weight of 263.43 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82433931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).