1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea

C30H23BrN4S — CID 91937820

IUPAC1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
SMILESS=C(Nc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C30H23BrN4S/c31-20-6-5-7-22(16-20)35-30(36)34-21-14-12-19(13-15-21)29(25-17-32-27-10-3-1-8-23(25)27)26-18-33-28-11-4-2-9-24(26)28/h1-18,29,32-33H,(H2,34,35,36)
InChIKeyRUVCMTGTEXZFNX-UHFFFAOYSA-N
MW551.51 g/mol
LogP8.40
Rot. Bonds5

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

1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea (PubChem CID 91937820) has the molecular formula C30H23BrN4S and a molecular weight of 551.51 g/mol. Its IUPAC name is 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
PubChem CID91937820
Molecular FormulaC30H23BrN4S
Molecular Weight551.51 g/mol
Exact Mass550.08
IUPAC Name1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
SMILESS=C(Nc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C30H23BrN4S/c31-20-6-5-7-22(16-20)35-30(36)34-21-14-12-19(13-15-21)29(25-17-32-27-10-3-1-8-23(25)27)26-18-33-28-11-4-2-9-24(26)28/h1-18,29,32-33H,(H2,34,35,36)
InChIKeyRUVCMTGTEXZFNX-UHFFFAOYSA-N
XLogP8.40
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.51
LogP ≤ 58.40
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(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
The IUPAC name of 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea (CID 91937820) is 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea.
What is the SMILES notation for 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
The canonical SMILES for 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea is S=C(Nc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)Nc1cccc(Br)c1.
What is the InChIKey of 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
The InChIKey is RUVCMTGTEXZFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN4S/c31-20-6-5-7-22(16-20)35-30(36)34-21-14-12-19(13-15-21)29(25-17-32-27-10-3-1-8-23(25)27)26-18-33-28-11-4-2-9-24(26)28/h1-18,29,32-33H,(H2,34,35,36).
What are the key properties of 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea has a molecular weight of 551.51 g/mol, XLogP of 8.40, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea is sourced from PubChem (CID 91937820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).