3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide

C21H23N3O4S — CID 56668703

IUPAC3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=S)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-25-15-6-5-11(8-16(15)26-2)20-14-7-12-9-17(27-3)18(28-4)10-13(12)19(14)23-24(20)21(22)29/h5-6,8-10,14,20H,7H2,1-4H3,(H2,22,29)
InChIKeyFDXCBZIOKCKLEP-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.90
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide

3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (PubChem CID 56668703) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
PubChem CID56668703
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=S)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-25-15-6-5-11(8-16(15)26-2)20-14-7-12-9-17(27-3)18(28-4)10-13(12)19(14)23-24(20)21(22)29/h5-6,8-10,14,20H,7H2,1-4H3,(H2,22,29)
InChIKeyFDXCBZIOKCKLEP-UHFFFAOYSA-N
XLogP2.90
TPSA78.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (CID 56668703) is 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is COc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=S)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The InChIKey is FDXCBZIOKCKLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-25-15-6-5-11(8-16(15)26-2)20-14-7-12-9-17(27-3)18(28-4)10-13(12)19(14)23-24(20)21(22)29/h5-6,8-10,14,20H,7H2,1-4H3,(H2,22,29).
What are the key properties of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide has a molecular weight of 413.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is sourced from PubChem (CID 56668703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).