1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea

C30H20Br2Cl2N4S — CID 91937828

IUPAC1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C30H20Br2Cl2N4S/c31-17-3-9-26-21(11-17)23(14-35-26)29(24-15-36-27-10-4-18(32)12-22(24)27)16-1-6-20(7-2-16)37-30(39)38-28-13-19(33)5-8-25(28)34/h1-15,29,35-36H,(H2,37,38,39)
InChIKeyGRHPULKQDRVXFO-UHFFFAOYSA-N
MW699.30 g/mol
LogP10.47
Rot. Bonds5

About 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea

1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea (PubChem CID 91937828) has the molecular formula C30H20Br2Cl2N4S and a molecular weight of 699.30 g/mol. Its IUPAC name is 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea
PubChem CID91937828
Molecular FormulaC30H20Br2Cl2N4S
Molecular Weight699.30 g/mol
Exact Mass695.92
IUPAC Name1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C30H20Br2Cl2N4S/c31-17-3-9-26-21(11-17)23(14-35-26)29(24-15-36-27-10-4-18(32)12-22(24)27)16-1-6-20(7-2-16)37-30(39)38-28-13-19(33)5-8-25(28)34/h1-15,29,35-36H,(H2,37,38,39)
InChIKeyGRHPULKQDRVXFO-UHFFFAOYSA-N
XLogP10.47
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.30
LogP ≤ 510.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea (CID 91937828) is 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea is S=C(Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea?
The InChIKey is GRHPULKQDRVXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Br2Cl2N4S/c31-17-3-9-26-21(11-17)23(14-35-26)29(24-15-36-27-10-4-18(32)12-22(24)27)16-1-6-20(7-2-16)37-30(39)38-28-13-19(33)5-8-25(28)34/h1-15,29,35-36H,(H2,37,38,39).
What are the key properties of 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea?
1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea has a molecular weight of 699.30 g/mol, XLogP of 10.47, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(2,5-dichlorophenyl)thiourea is sourced from PubChem (CID 91937828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).