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

C20H21N3O3S — CID 56675693

IUPAC6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=S)cc1
InChIInChI=1S/C20H21N3O3S/c1-24-13-6-4-11(5-7-13)19-15-8-12-9-16(25-2)17(26-3)10-14(12)18(15)22-23(19)20(21)27/h4-7,9-10,15,19H,8H2,1-3H3,(H2,21,27)
InChIKeyBBFMOMYMNDDVAB-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.89
Rot. Bonds4

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

6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (PubChem CID 56675693) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.

Molecular Properties

Compound Name6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
PubChem CID56675693
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=S)cc1
InChIInChI=1S/C20H21N3O3S/c1-24-13-6-4-11(5-7-13)19-15-8-12-9-16(25-2)17(26-3)10-14(12)18(15)22-23(19)20(21)27/h4-7,9-10,15,19H,8H2,1-3H3,(H2,21,27)
InChIKeyBBFMOMYMNDDVAB-UHFFFAOYSA-N
XLogP2.89
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The IUPAC name of 6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (CID 56675693) is 6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.
What is the SMILES notation for 6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The canonical SMILES for 6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is COc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=S)cc1.
What is the InChIKey of 6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The InChIKey is BBFMOMYMNDDVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-24-13-6-4-11(5-7-13)19-15-8-12-9-16(25-2)17(26-3)10-14(12)18(15)22-23(19)20(21)27/h4-7,9-10,15,19H,8H2,1-3H3,(H2,21,27).
What are the key properties of 6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide has a molecular weight of 383.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is sourced from PubChem (CID 56675693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).