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

C31H24ClN5OS — CID 122164638

IUPAC1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-chlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Cl)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H24ClN5OS/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)
InChIKeyQVTIRIJFGCTJFH-UHFFFAOYSA-N
MW550.09 g/mol
LogP7.11
Rot. Bonds5

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

1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-chlorophenyl)thiourea (PubChem CID 122164638) has the molecular formula C31H24ClN5OS and a molecular weight of 550.09 g/mol. Its IUPAC name is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-chlorophenyl)thiourea
PubChem CID122164638
Molecular FormulaC31H24ClN5OS
Molecular Weight550.09 g/mol
Exact Mass549.14
IUPAC Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-chlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Cl)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H24ClN5OS/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)
InChIKeyQVTIRIJFGCTJFH-UHFFFAOYSA-N
XLogP7.11
TPSA84.74 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.09
LogP ≤ 57.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-chlorophenyl)thiourea?
The IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-chlorophenyl)thiourea (CID 122164638) is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-chlorophenyl)thiourea.
What is the SMILES notation for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-chlorophenyl)thiourea?
The canonical SMILES for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-chlorophenyl)thiourea is O=C(NNC(=S)Nc1ccccc1Cl)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-chlorophenyl)thiourea?
The InChIKey is QVTIRIJFGCTJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN5OS/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-chlorophenyl)thiourea?
1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-(2-chlorophenyl)thiourea has a molecular weight of 550.09 g/mol, XLogP of 7.11, 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-chlorophenyl)thiourea is sourced from PubChem (CID 122164638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).