ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate

C27H22Br2N4O2S — CID 91937825

IUPACethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C27H22Br2N4O2S/c1-2-35-27(34)33-26(36)32-18-7-3-15(4-8-18)25(21-13-30-23-9-5-16(28)11-19(21)23)22-14-31-24-10-6-17(29)12-20(22)24/h3-14,25,30-31H,2H2,1H3,(H2,32,33,34,36)
InChIKeySTLFFYKEPSYTDE-UHFFFAOYSA-N
MW626.37 g/mol
LogP7.80
Rot. Bonds5

About ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate

ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate (PubChem CID 91937825) has the molecular formula C27H22Br2N4O2S and a molecular weight of 626.37 g/mol. Its IUPAC name is ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate
PubChem CID91937825
Molecular FormulaC27H22Br2N4O2S
Molecular Weight626.37 g/mol
Exact Mass623.98
IUPAC Nameethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C27H22Br2N4O2S/c1-2-35-27(34)33-26(36)32-18-7-3-15(4-8-18)25(21-13-30-23-9-5-16(28)11-19(21)23)22-14-31-24-10-6-17(29)12-20(22)24/h3-14,25,30-31H,2H2,1H3,(H2,32,33,34,36)
InChIKeySTLFFYKEPSYTDE-UHFFFAOYSA-N
XLogP7.80
TPSA81.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.37
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate (CID 91937825) is ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate?
The InChIKey is STLFFYKEPSYTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2N4O2S/c1-2-35-27(34)33-26(36)32-18-7-3-15(4-8-18)25(21-13-30-23-9-5-16(28)11-19(21)23)22-14-31-24-10-6-17(29)12-20(22)24/h3-14,25,30-31H,2H2,1H3,(H2,32,33,34,36).
What are the key properties of ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate?
ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate has a molecular weight of 626.37 g/mol, XLogP of 7.80, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 91937825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).