2-(4-methoxy-3-propan-2-ylanilino)ethanethiol

C12H19NOS — CID 115223639

IUPAC2-(4-methoxy-3-propan-2-ylanilino)ethanethiol
SMILESCOc1ccc(NCCS)cc1C(C)C
InChIInChI=1S/C12H19NOS/c1-9(2)11-8-10(13-6-7-15)4-5-12(11)14-3/h4-5,8-9,13,15H,6-7H2,1-3H3
InChIKeyVQLKMIPUTQYRPL-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.16
Rot. Bonds5

About 2-(4-methoxy-3-propan-2-ylanilino)ethanethiol

2-(4-methoxy-3-propan-2-ylanilino)ethanethiol (PubChem CID 115223639) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-(4-methoxy-3-propan-2-ylanilino)ethanethiol.

Molecular Properties

Compound Name2-(4-methoxy-3-propan-2-ylanilino)ethanethiol
PubChem CID115223639
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-(4-methoxy-3-propan-2-ylanilino)ethanethiol
SMILESCOc1ccc(NCCS)cc1C(C)C
InChIInChI=1S/C12H19NOS/c1-9(2)11-8-10(13-6-7-15)4-5-12(11)14-3/h4-5,8-9,13,15H,6-7H2,1-3H3
InChIKeyVQLKMIPUTQYRPL-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
CID 115218421
5-(4-methoxy-3-propan-2-ylanilino)pentanoic acid
CID 115218860
N'-(4-methoxy-3-propan-2-ylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199779
2-(4-methoxy-3-propan-2-ylphenyl)ethanethiol
CID 82126770
N-[(3-aminocyclobutyl)methyl]-4-methoxy-3-propan-2-ylaniline
CID 115213783
2-[(4-methoxy-3-propan-2-ylanilino)methyl]butan-1-ol
CID 115250495
(4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid
CID 115169665
3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol
CID 83926790
methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate
CID 115174107
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115142148

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-propan-2-ylanilino)ethanethiol?
The IUPAC name of 2-(4-methoxy-3-propan-2-ylanilino)ethanethiol (CID 115223639) is 2-(4-methoxy-3-propan-2-ylanilino)ethanethiol.
What is the SMILES notation for 2-(4-methoxy-3-propan-2-ylanilino)ethanethiol?
The canonical SMILES for 2-(4-methoxy-3-propan-2-ylanilino)ethanethiol is COc1ccc(NCCS)cc1C(C)C.
What is the InChIKey of 2-(4-methoxy-3-propan-2-ylanilino)ethanethiol?
The InChIKey is VQLKMIPUTQYRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9(2)11-8-10(13-6-7-15)4-5-12(11)14-3/h4-5,8-9,13,15H,6-7H2,1-3H3.
What are the key properties of 2-(4-methoxy-3-propan-2-ylanilino)ethanethiol?
2-(4-methoxy-3-propan-2-ylanilino)ethanethiol has a molecular weight of 225.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-propan-2-ylanilino)ethanethiol is sourced from PubChem (CID 115223639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).