7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide

C20H21N3O2S — CID 139229410

IUPAC7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide
SMILESCOc1ccc(C2NN(C(N)=S)C3=C2CCc2cc(OC)ccc23)cc1
InChIInChI=1S/C20H21N3O2S/c1-24-14-6-3-12(4-7-14)18-17-9-5-13-11-15(25-2)8-10-16(13)19(17)23(22-18)20(21)26/h3-4,6-8,10-11,18,22H,5,9H2,1-2H3,(H2,21,26)
InChIKeyYMSQOLJTFCNSBN-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.17
Rot. Bonds3

About 7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide

7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide (PubChem CID 139229410) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide.

Molecular Properties

Compound Name7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide
PubChem CID139229410
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide
SMILESCOc1ccc(C2NN(C(N)=S)C3=C2CCc2cc(OC)ccc23)cc1
InChIInChI=1S/C20H21N3O2S/c1-24-14-6-3-12(4-7-14)18-17-9-5-13-11-15(25-2)8-10-16(13)19(17)23(22-18)20(21)26/h3-4,6-8,10-11,18,22H,5,9H2,1-2H3,(H2,21,26)
InChIKeyYMSQOLJTFCNSBN-UHFFFAOYSA-N
XLogP3.17
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide?
The IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide (CID 139229410) is 7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide.
What is the SMILES notation for 7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide?
The canonical SMILES for 7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide is COc1ccc(C2NN(C(N)=S)C3=C2CCc2cc(OC)ccc23)cc1.
What is the InChIKey of 7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide?
The InChIKey is YMSQOLJTFCNSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-24-14-6-3-12(4-7-14)18-17-9-5-13-11-15(25-2)8-10-16(13)19(17)23(22-18)20(21)26/h3-4,6-8,10-11,18,22H,5,9H2,1-2H3,(H2,21,26).
What are the key properties of 7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide?
7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide has a molecular weight of 367.47 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide is sourced from PubChem (CID 139229410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).