[2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol

C15H19NS2 — CID 82433468

IUPAC[2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol
SMILESCCCc1nc(CCc2ccccc2)sc1CS
InChIInChI=1S/C15H19NS2/c1-2-6-13-14(11-17)18-15(16-13)10-9-12-7-4-3-5-8-12/h3-5,7-8,17H,2,6,9-11H2,1H3
InChIKeyYTKOQMOLLCXNPP-UHFFFAOYSA-N
MW277.46 g/mol
LogP4.31
Rot. Bonds6

About [2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol

[2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol (PubChem CID 82433468) has the molecular formula C15H19NS2 and a molecular weight of 277.46 g/mol. Its IUPAC name is [2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol
PubChem CID82433468
Molecular FormulaC15H19NS2
Molecular Weight277.46 g/mol
Exact Mass277.10
IUPAC Name[2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol
SMILESCCCc1nc(CCc2ccccc2)sc1CS
InChIInChI=1S/C15H19NS2/c1-2-6-13-14(11-17)18-15(16-13)10-9-12-7-4-3-5-8-12/h3-5,7-8,17H,2,6,9-11H2,1H3
InChIKeyYTKOQMOLLCXNPP-UHFFFAOYSA-N
XLogP4.31
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol (CID 82433468) is [2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol is CCCc1nc(CCc2ccccc2)sc1CS.
What is the InChIKey of [2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol?
The InChIKey is YTKOQMOLLCXNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS2/c1-2-6-13-14(11-17)18-15(16-13)10-9-12-7-4-3-5-8-12/h3-5,7-8,17H,2,6,9-11H2,1H3.
What are the key properties of [2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol?
[2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol has a molecular weight of 277.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82433468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).