5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one

C19H19NO5S2 — CID 25213529

IUPAC5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one
SMILESCOc1ccc(-c2ssc(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C19H19NO5S2/c1-22-13-6-5-10(7-12(13)20)18-16(19(21)27-26-18)11-8-14(23-2)17(25-4)15(9-11)24-3/h5-9H,20H2,1-4H3
InChIKeyMTYNFEWWBDIYEZ-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.12
Rot. Bonds6

About 5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one

5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one (PubChem CID 25213529) has the molecular formula C19H19NO5S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one.

Molecular Properties

Compound Name5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one
PubChem CID25213529
Molecular FormulaC19H19NO5S2
Molecular Weight405.50 g/mol
Exact Mass405.07
IUPAC Name5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one
SMILESCOc1ccc(-c2ssc(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C19H19NO5S2/c1-22-13-6-5-10(7-12(13)20)18-16(19(21)27-26-18)11-8-14(23-2)17(25-4)15(9-11)24-3/h5-9H,20H2,1-4H3
InChIKeyMTYNFEWWBDIYEZ-UHFFFAOYSA-N
XLogP4.12
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one?
The IUPAC name of 5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one (CID 25213529) is 5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one.
What is the SMILES notation for 5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one?
The canonical SMILES for 5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one is COc1ccc(-c2ssc(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1N.
What is the InChIKey of 5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one?
The InChIKey is MTYNFEWWBDIYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S2/c1-22-13-6-5-10(7-12(13)20)18-16(19(21)27-26-18)11-8-14(23-2)17(25-4)15(9-11)24-3/h5-9H,20H2,1-4H3.
What are the key properties of 5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one?
5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one has a molecular weight of 405.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one is sourced from PubChem (CID 25213529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).