2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide

C16H12N2O3S — CID 130744618

IUPAC2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12N2O3S/c1-21-12-8-4-7-11(14(17)22)13(12)18-15(19)9-5-2-3-6-10(9)16(18)20/h2-8H,1H3,(H2,17,22)
InChIKeyAEDCNTOKSMNMAG-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.13
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide

2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide (PubChem CID 130744618) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide
PubChem CID130744618
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12N2O3S/c1-21-12-8-4-7-11(14(17)22)13(12)18-15(19)9-5-2-3-6-10(9)16(18)20/h2-8H,1H3,(H2,17,22)
InChIKeyAEDCNTOKSMNMAG-UHFFFAOYSA-N
XLogP2.13
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide (CID 130744618) is 2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide is COc1cccc(C(N)=S)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide?
The InChIKey is AEDCNTOKSMNMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-21-12-8-4-7-11(14(17)22)13(12)18-15(19)9-5-2-3-6-10(9)16(18)20/h2-8H,1H3,(H2,17,22).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide?
2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide has a molecular weight of 312.35 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 130744618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).