5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione

C19H17NO6S3 — CID 25213773

IUPAC5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione
SMILESCOc1ccc(-c2ssc(=S)c2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17NO6S3/c1-23-13-6-5-10(7-12(13)20(21)22)18-16(19(27)29-28-18)11-8-14(24-2)17(26-4)15(9-11)25-3/h5-9H,1-4H3
InChIKeyDEFLDOBMPDHJKH-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.82
Rot. Bonds7

About 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione

5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione (PubChem CID 25213773) has the molecular formula C19H17NO6S3 and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione.

Molecular Properties

Compound Name5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione
PubChem CID25213773
Molecular FormulaC19H17NO6S3
Molecular Weight451.55 g/mol
Exact Mass451.02
IUPAC Name5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione
SMILESCOc1ccc(-c2ssc(=S)c2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17NO6S3/c1-23-13-6-5-10(7-12(13)20(21)22)18-16(19(27)29-28-18)11-8-14(24-2)17(26-4)15(9-11)25-3/h5-9H,1-4H3
InChIKeyDEFLDOBMPDHJKH-UHFFFAOYSA-N
XLogP5.82
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 11850777
1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
CID 90953936
3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide
CID 56945197
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 63383509
4-isocyano-1-methoxy-2-nitrobenzene
CID 55275345
(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53330139
3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole
CID 13170686
5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 147516402
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one
CID 44583489

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione?
The IUPAC name of 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione (CID 25213773) is 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione.
What is the SMILES notation for 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione?
The canonical SMILES for 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione is COc1ccc(-c2ssc(=S)c2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione?
The InChIKey is DEFLDOBMPDHJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S3/c1-23-13-6-5-10(7-12(13)20(21)22)18-16(19(27)29-28-18)11-8-14(24-2)17(26-4)15(9-11)25-3/h5-9H,1-4H3.
What are the key properties of 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione?
5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione has a molecular weight of 451.55 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione is sourced from PubChem (CID 25213773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).