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

C16H21NOS2 — CID 82431911

IUPAC[2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol
SMILESCCCc1nc(COc2cc(C)ccc2C)sc1CS
InChIInChI=1S/C16H21NOS2/c1-4-5-13-15(10-19)20-16(17-13)9-18-14-8-11(2)6-7-12(14)3/h6-8,19H,4-5,9-10H2,1-3H3
InChIKeyITGFNIWLPDXWAR-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.72
Rot. Bonds6

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

[2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol (PubChem CID 82431911) has the molecular formula C16H21NOS2 and a molecular weight of 307.48 g/mol. Its IUPAC name is [2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol
PubChem CID82431911
Molecular FormulaC16H21NOS2
Molecular Weight307.48 g/mol
Exact Mass307.11
IUPAC Name[2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol
SMILESCCCc1nc(COc2cc(C)ccc2C)sc1CS
InChIInChI=1S/C16H21NOS2/c1-4-5-13-15(10-19)20-16(17-13)9-18-14-8-11(2)6-7-12(14)3/h6-8,19H,4-5,9-10H2,1-3H3
InChIKeyITGFNIWLPDXWAR-UHFFFAOYSA-N
XLogP4.72
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,5-dimethylphenoxy)ethyl]-4-propyl-1,3-thiazol-5-yl]methanol
CID 82432518
[2-[(2,5-dimethylphenoxy)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 82440498
1-[2-[(2,5-dimethylphenoxy)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82440494
[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol
CID 82133754
N-[[2-[(4-methylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82431840
[4-(methoxymethyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
CID 82440431
[4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
CID 82429108
2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]propan-2-amine
CID 82426105
[2-[(2,6-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanol
CID 82431915
[2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol
CID 82433468
5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 685779
2-[2-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazol-5-yl]acetic acid
CID 82428952

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol (CID 82431911) is [2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol is CCCc1nc(COc2cc(C)ccc2C)sc1CS.
What is the InChIKey of [2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol?
The InChIKey is ITGFNIWLPDXWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS2/c1-4-5-13-15(10-19)20-16(17-13)9-18-14-8-11(2)6-7-12(14)3/h6-8,19H,4-5,9-10H2,1-3H3.
What are the key properties of [2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol?
[2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol has a molecular weight of 307.48 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82431911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).