benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate

C21H19N3S2 — CID 53310956

IUPACbenzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate
SMILESCC1(C)C(c2cnn(C(=S)SCc3ccccc3)c2)=Nc2ccccc21
InChIInChI=1S/C21H19N3S2/c1-21(2)17-10-6-7-11-18(17)23-19(21)16-12-22-24(13-16)20(25)26-14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3
InChIKeyFBOJHCQEDZNHSW-UHFFFAOYSA-N
MW377.54 g/mol
LogP5.36
Rot. Bonds3

About benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate

benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate (PubChem CID 53310956) has the molecular formula C21H19N3S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate.

Molecular Properties

Compound Namebenzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate
PubChem CID53310956
Molecular FormulaC21H19N3S2
Molecular Weight377.54 g/mol
Exact Mass377.10
IUPAC Namebenzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate
SMILESCC1(C)C(c2cnn(C(=S)SCc3ccccc3)c2)=Nc2ccccc21
InChIInChI=1S/C21H19N3S2/c1-21(2)17-10-6-7-11-18(17)23-19(21)16-12-22-24(13-16)20(25)26-14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3
InChIKeyFBOJHCQEDZNHSW-UHFFFAOYSA-N
XLogP5.36
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
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 benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate?
The IUPAC name of benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate (CID 53310956) is benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate.
What is the SMILES notation for benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate?
The canonical SMILES for benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate is CC1(C)C(c2cnn(C(=S)SCc3ccccc3)c2)=Nc2ccccc21.
What is the InChIKey of benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate?
The InChIKey is FBOJHCQEDZNHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S2/c1-21(2)17-10-6-7-11-18(17)23-19(21)16-12-22-24(13-16)20(25)26-14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3.
What are the key properties of benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate?
benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate has a molecular weight of 377.54 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3,3-dimethylindol-2-yl)pyrazole-1-carbodithioate is sourced from PubChem (CID 53310956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).