2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid

C14H21NO2S — CID 115170243

IUPAC2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid
SMILESCOc1ccc(CCNC(=O)S)cc1C(C)(C)C
InChIInChI=1S/C14H21NO2S/c1-14(2,3)11-9-10(5-6-12(11)17-4)7-8-15-13(16)18/h5-6,9H,7-8H2,1-4H3,(H2,15,16,18)
InChIKeyQFXWQZAHLURTJR-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.17
Rot. Bonds4

About 2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid

2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid (PubChem CID 115170243) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid
PubChem CID115170243
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid
SMILESCOc1ccc(CCNC(=O)S)cc1C(C)(C)C
InChIInChI=1S/C14H21NO2S/c1-14(2,3)11-9-10(5-6-12(11)17-4)7-8-15-13(16)18/h5-6,9H,7-8H2,1-4H3,(H2,15,16,18)
InChIKeyQFXWQZAHLURTJR-UHFFFAOYSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one
CID 115234974
2-(3-tert-butyl-4-methoxyphenyl)ethylhydrazine
CID 94684195
N-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 110795242
methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
CID 110780471
2-(3-tert-butyl-4-methoxyphenyl)-N-(methoxymethyl)ethanamine
CID 115258824
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195388
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
2-hydroxyethyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 21199201
4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
CID 82488264
2-amino-N-[(3-tert-butyl-4-methoxyphenyl)methyl]acetamide
CID 96676289
1-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168613

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid?
The IUPAC name of 2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid (CID 115170243) is 2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid.
What is the SMILES notation for 2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid?
The canonical SMILES for 2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid is COc1ccc(CCNC(=O)S)cc1C(C)(C)C.
What is the InChIKey of 2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid?
The InChIKey is QFXWQZAHLURTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)11-9-10(5-6-12(11)17-4)7-8-15-13(16)18/h5-6,9H,7-8H2,1-4H3,(H2,15,16,18).
What are the key properties of 2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid?
2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid has a molecular weight of 267.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid is sourced from PubChem (CID 115170243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).