1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea

C31H24BrN5OS — CID 122164639

IUPAC1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Br)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H24BrN5OS/c32-25-9-3-6-12-28(25)35-31(39)37-36-30(38)20-15-13-19(14-16-20)29(23-17-33-26-10-4-1-7-21(23)26)24-18-34-27-11-5-2-8-22(24)27/h1-18,29,33-34H,(H,36,38)(H2,35,37,39)
InChIKeyHGBBULZWSMPLNN-UHFFFAOYSA-N
MW594.54 g/mol
LogP7.22
Rot. Bonds5

About 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea

1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea (PubChem CID 122164639) has the molecular formula C31H24BrN5OS and a molecular weight of 594.54 g/mol. Its IUPAC name is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea
PubChem CID122164639
Molecular FormulaC31H24BrN5OS
Molecular Weight594.54 g/mol
Exact Mass593.09
IUPAC Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Br)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H24BrN5OS/c32-25-9-3-6-12-28(25)35-31(39)37-36-30(38)20-15-13-19(14-16-20)29(23-17-33-26-10-4-1-7-21(23)26)24-18-34-27-11-5-2-8-22(24)27/h1-18,29,33-34H,(H,36,38)(H2,35,37,39)
InChIKeyHGBBULZWSMPLNN-UHFFFAOYSA-N
XLogP7.22
TPSA84.74 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 57.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea?
The IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea (CID 122164639) is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea.
What is the SMILES notation for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea?
The canonical SMILES for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea is O=C(NNC(=S)Nc1ccccc1Br)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea?
The InChIKey is HGBBULZWSMPLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrN5OS/c32-25-9-3-6-12-28(25)35-31(39)37-36-30(38)20-15-13-19(14-16-20)29(23-17-33-26-10-4-1-7-21(23)26)24-18-34-27-11-5-2-8-22(24)27/h1-18,29,33-34H,(H,36,38)(H2,35,37,39).
What are the key properties of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea?
1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea has a molecular weight of 594.54 g/mol, XLogP of 7.22, 5 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-bromophenyl)thiourea is sourced from PubChem (CID 122164639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).