S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate

C11H15NO2S — CID 14626447

IUPACS-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate
SMILESCCNc1cc(OC)ccc1C(=O)SC
InChIInChI=1S/C11H15NO2S/c1-4-12-10-7-8(14-2)5-6-9(10)11(13)15-3/h5-7,12H,4H2,1-3H3
InChIKeyNUFMCDFLQAHHQY-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.63
Rot. Bonds4

About S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate

S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate (PubChem CID 14626447) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate
PubChem CID14626447
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC NameS-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate
SMILESCCNc1cc(OC)ccc1C(=O)SC
InChIInChI=1S/C11H15NO2S/c1-4-12-10-7-8(14-2)5-6-9(10)11(13)15-3/h5-7,12H,4H2,1-3H3
InChIKeyNUFMCDFLQAHHQY-UHFFFAOYSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-methyl 2-(ethylamino)-5-methoxybenzenecarbothioate
CID 66490836
N-[2-(ethylamino)-4-methoxyphenyl]prop-2-enamide
CID 144945508
S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate
CID 172819160
2-bromo-N-ethyl-4-methoxyaniline
CID 130675906
2-(3-ethoxypropylamino)-4-methoxybenzoic acid
CID 81305278
2-[2-[ethyl(methyl)amino]ethylamino]-4-methoxybenzoic acid
CID 81304682
2-(2-ethanimidoyl-5-methoxyanilino)acetamide
CID 144505829
4-methoxy-2-(3-propoxypropylamino)benzoic acid
CID 82947075
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
5-chloro-2-(ethylamino)-N-(4-methoxyphenyl)benzamide
CID 62171434
4-methoxy-2-(phenacylamino)benzoic acid
CID 595749
4-methoxy-2-(methylamino)benzoic acid
CID 70479848

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate?
The IUPAC name of S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate (CID 14626447) is S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate.
What is the SMILES notation for S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate?
The canonical SMILES for S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate is CCNc1cc(OC)ccc1C(=O)SC.
What is the InChIKey of S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate?
The InChIKey is NUFMCDFLQAHHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-4-12-10-7-8(14-2)5-6-9(10)11(13)15-3/h5-7,12H,4H2,1-3H3.
What are the key properties of S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate?
S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate has a molecular weight of 225.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate is sourced from PubChem (CID 14626447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).