[5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate

C19H18Br2N2S2 — CID 15323641

IUPAC[5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1c(-c2ccc(Br)cc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H18Br2N2S2/c1-3-23(4-2)19(24)25-18-15-11-14(21)9-10-16(15)22-17(18)12-5-7-13(20)8-6-12/h5-11,22H,3-4H2,1-2H3
InChIKeyWQSYOBRQOXYFFP-UHFFFAOYSA-N
MW498.31 g/mol
LogP7.08
Rot. Bonds4

About [5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate

[5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate (PubChem CID 15323641) has the molecular formula C19H18Br2N2S2 and a molecular weight of 498.31 g/mol. Its IUPAC name is [5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate
PubChem CID15323641
Molecular FormulaC19H18Br2N2S2
Molecular Weight498.31 g/mol
Exact Mass495.93
IUPAC Name[5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1c(-c2ccc(Br)cc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H18Br2N2S2/c1-3-23(4-2)19(24)25-18-15-11-14(21)9-10-16(15)22-17(18)12-5-7-13(20)8-6-12/h5-11,22H,3-4H2,1-2H3
InChIKeyWQSYOBRQOXYFFP-UHFFFAOYSA-N
XLogP7.08
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.31
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate (CID 15323641) is [5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1c(-c2ccc(Br)cc2)[nH]c2ccc(Br)cc12.
What is the InChIKey of [5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate?
The InChIKey is WQSYOBRQOXYFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2N2S2/c1-3-23(4-2)19(24)25-18-15-11-14(21)9-10-16(15)22-17(18)12-5-7-13(20)8-6-12/h5-11,22H,3-4H2,1-2H3.
What are the key properties of [5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate?
[5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate has a molecular weight of 498.31 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 15323641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).