S-(4-methoxyphenyl) 2-aminobenzenecarbothioate

C14H13NO2S — CID 102448989

IUPACS-(4-methoxyphenyl) 2-aminobenzenecarbothioate
SMILESCOc1ccc(SC(=O)c2ccccc2N)cc1
InChIInChI=1S/C14H13NO2S/c1-17-10-6-8-11(9-7-10)18-14(16)12-4-2-3-5-13(12)15/h2-9H,15H2,1H3
InChIKeyOGVZXLWDDKBUSZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.21
Rot. Bonds3

About S-(4-methoxyphenyl) 2-aminobenzenecarbothioate

S-(4-methoxyphenyl) 2-aminobenzenecarbothioate (PubChem CID 102448989) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is S-(4-methoxyphenyl) 2-aminobenzenecarbothioate.

Molecular Properties

Compound NameS-(4-methoxyphenyl) 2-aminobenzenecarbothioate
PubChem CID102448989
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC NameS-(4-methoxyphenyl) 2-aminobenzenecarbothioate
SMILESCOc1ccc(SC(=O)c2ccccc2N)cc1
InChIInChI=1S/C14H13NO2S/c1-17-10-6-8-11(9-7-10)18-14(16)12-4-2-3-5-13(12)15/h2-9H,15H2,1H3
InChIKeyOGVZXLWDDKBUSZ-UHFFFAOYSA-N
XLogP3.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminophenyl)-2-(4-methoxyphenyl)ethanone
CID 15573867
3-amino-2-(4-methoxyphenyl)sulfanylbenzamide
CID 112580007
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione
CID 177441445
1-methoxy-4-[(E)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 14909159
S-propan-2-yl 2-aminobenzenecarbothioate
CID 119094172
methyl 3-amino-2-(4-methoxyanilino)benzoate
CID 115933795
3-amino-2-(4-methoxy-N-methylanilino)benzoic acid
CID 115934754
S-(4-methoxyphenyl) 2-methylsulfonylethanethioate
CID 86222485
(3R)-1-(2-aminophenyl)-3-(4-methoxyphenyl)-5-phenylpent-4-yn-1-one
CID 141145619
(2-aminophenyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone;hydrochloride
CID 119945201
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650

Frequently Asked Questions

What is the IUPAC name of S-(4-methoxyphenyl) 2-aminobenzenecarbothioate?
The IUPAC name of S-(4-methoxyphenyl) 2-aminobenzenecarbothioate (CID 102448989) is S-(4-methoxyphenyl) 2-aminobenzenecarbothioate.
What is the SMILES notation for S-(4-methoxyphenyl) 2-aminobenzenecarbothioate?
The canonical SMILES for S-(4-methoxyphenyl) 2-aminobenzenecarbothioate is COc1ccc(SC(=O)c2ccccc2N)cc1.
What is the InChIKey of S-(4-methoxyphenyl) 2-aminobenzenecarbothioate?
The InChIKey is OGVZXLWDDKBUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-17-10-6-8-11(9-7-10)18-14(16)12-4-2-3-5-13(12)15/h2-9H,15H2,1H3.
What are the key properties of S-(4-methoxyphenyl) 2-aminobenzenecarbothioate?
S-(4-methoxyphenyl) 2-aminobenzenecarbothioate has a molecular weight of 259.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methoxyphenyl) 2-aminobenzenecarbothioate is sourced from PubChem (CID 102448989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).