S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate

C17H19NO5S — CID 58360131

IUPACS-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate
SMILESCOc1cc(SC(=O)c2ccc(CO)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C17H19NO5S/c1-21-14-7-12(8-15(22-2)16(14)23-3)24-17(20)10-4-5-11(9-19)13(18)6-10/h4-8,19H,9,18H2,1-3H3
InChIKeyBPENRHHQVUUJTK-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.72
Rot. Bonds6

About S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate

S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate (PubChem CID 58360131) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate.

Molecular Properties

Compound NameS-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate
PubChem CID58360131
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC NameS-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate
SMILESCOc1cc(SC(=O)c2ccc(CO)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C17H19NO5S/c1-21-14-7-12(8-15(22-2)16(14)23-3)24-17(20)10-4-5-11(9-19)13(18)6-10/h4-8,19H,9,18H2,1-3H3
InChIKeyBPENRHHQVUUJTK-UHFFFAOYSA-N
XLogP2.72
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
CID 2132141
(2-amino-3,4-dimethoxyphenyl)methanol
CID 139735105
[4-(hydroxymethyl)-3-methoxyphenyl]-(4-methylsulfanylphenyl)methanone
CID 168803174
3-amino-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 28723700
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
CID 87613881
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate
CID 9079285
[2-(3-amino-4-methoxyphenyl)-4-(hydroxymethyl)-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 67888868
4-(3,4,5-trimethoxyphenyl)benzamide
CID 39746262
S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate
CID 4749807
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
[4-(hydroxymethyl)-3-methoxyphenyl]-(4-methylphenyl)methanone
CID 168803173

Frequently Asked Questions

What is the IUPAC name of S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate?
The IUPAC name of S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate (CID 58360131) is S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate.
What is the SMILES notation for S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate?
The canonical SMILES for S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate is COc1cc(SC(=O)c2ccc(CO)c(N)c2)cc(OC)c1OC.
What is the InChIKey of S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate?
The InChIKey is BPENRHHQVUUJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-21-14-7-12(8-15(22-2)16(14)23-3)24-17(20)10-4-5-11(9-19)13(18)6-10/h4-8,19H,9,18H2,1-3H3.
What are the key properties of S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate?
S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate has a molecular weight of 349.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate is sourced from PubChem (CID 58360131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).