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

C19H19N3O2S — CID 56665388

IUPAC6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccccc3)C1C2
InChIInChI=1S/C19H19N3O2S/c1-23-15-9-12-8-14-17(13(12)10-16(15)24-2)21-22(19(20)25)18(14)11-6-4-3-5-7-11/h3-7,9-10,14,18H,8H2,1-2H3,(H2,20,25)
InChIKeyDGYQFSRCYSJUTM-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.88
Rot. Bonds3

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

6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (PubChem CID 56665388) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.

Molecular Properties

Compound Name6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
PubChem CID56665388
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccccc3)C1C2
InChIInChI=1S/C19H19N3O2S/c1-23-15-9-12-8-14-17(13(12)10-16(15)24-2)21-22(19(20)25)18(14)11-6-4-3-5-7-11/h3-7,9-10,14,18H,8H2,1-2H3,(H2,20,25)
InChIKeyDGYQFSRCYSJUTM-UHFFFAOYSA-N
XLogP2.88
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The IUPAC name of 6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (CID 56665388) is 6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.
What is the SMILES notation for 6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The canonical SMILES for 6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is COc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccccc3)C1C2.
What is the InChIKey of 6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The InChIKey is DGYQFSRCYSJUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-23-15-9-12-8-14-17(13(12)10-16(15)24-2)21-22(19(20)25)18(14)11-6-4-3-5-7-11/h3-7,9-10,14,18H,8H2,1-2H3,(H2,20,25).
What are the key properties of 6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide has a molecular weight of 353.45 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is sourced from PubChem (CID 56665388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).