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

C30H21Br2ClN4S — CID 91937826

IUPAC1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea
SMILESS=C(Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C30H21Br2ClN4S/c31-18-6-10-27-23(12-18)25(15-34-27)29(26-16-35-28-11-7-19(32)13-24(26)28)17-4-8-21(9-5-17)36-30(38)37-22-3-1-2-20(33)14-22/h1-16,29,34-35H,(H2,36,37,38)
InChIKeyDPKYTTSGMSIJHN-UHFFFAOYSA-N
MW664.85 g/mol
LogP9.82
Rot. Bonds5

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

1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea (PubChem CID 91937826) has the molecular formula C30H21Br2ClN4S and a molecular weight of 664.85 g/mol. Its IUPAC name is 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea
PubChem CID91937826
Molecular FormulaC30H21Br2ClN4S
Molecular Weight664.85 g/mol
Exact Mass661.95
IUPAC Name1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea
SMILESS=C(Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C30H21Br2ClN4S/c31-18-6-10-27-23(12-18)25(15-34-27)29(26-16-35-28-11-7-19(32)13-24(26)28)17-4-8-21(9-5-17)36-30(38)37-22-3-1-2-20(33)14-22/h1-16,29,34-35H,(H2,36,37,38)
InChIKeyDPKYTTSGMSIJHN-UHFFFAOYSA-N
XLogP9.82
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 59.82
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-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea (CID 91937826) is 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea is S=C(Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea?
The InChIKey is DPKYTTSGMSIJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Br2ClN4S/c31-18-6-10-27-23(12-18)25(15-34-27)29(26-16-35-28-11-7-19(32)13-24(26)28)17-4-8-21(9-5-17)36-30(38)37-22-3-1-2-20(33)14-22/h1-16,29,34-35H,(H2,36,37,38).
What are the key properties of 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea?
1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-(3-chlorophenyl)thiourea has a molecular weight of 664.85 g/mol, XLogP of 9.82, 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-(3-chlorophenyl)thiourea is sourced from PubChem (CID 91937826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).