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

C32H24F3N5OS — CID 122164652

IUPAC1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C32H24F3N5OS/c33-32(34,35)21-13-15-22(16-14-21)38-31(42)40-39-30(41)20-11-9-19(10-12-20)29(25-17-36-27-7-3-1-5-23(25)27)26-18-37-28-8-4-2-6-24(26)28/h1-18,29,36-37H,(H,39,41)(H2,38,40,42)
InChIKeyNOTGERDIHXHPFY-UHFFFAOYSA-N
MW583.64 g/mol
LogP7.48
Rot. Bonds5

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

1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 122164652) has the molecular formula C32H24F3N5OS and a molecular weight of 583.64 g/mol. Its IUPAC name is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID122164652
Molecular FormulaC32H24F3N5OS
Molecular Weight583.64 g/mol
Exact Mass583.17
IUPAC Name1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C32H24F3N5OS/c33-32(34,35)21-13-15-22(16-14-21)38-31(42)40-39-30(41)20-11-9-19(10-12-20)29(25-17-36-27-7-3-1-5-23(25)27)26-18-37-28-8-4-2-6-24(26)28/h1-18,29,36-37H,(H,39,41)(H2,38,40,42)
InChIKeyNOTGERDIHXHPFY-UHFFFAOYSA-N
XLogP7.48
TPSA84.74 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 57.48
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-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 122164652) is 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea is O=C(NNC(=S)Nc1ccc(C(F)(F)F)cc1)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-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NOTGERDIHXHPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N5OS/c33-32(34,35)21-13-15-22(16-14-21)38-31(42)40-39-30(41)20-11-9-19(10-12-20)29(25-17-36-27-7-3-1-5-23(25)27)26-18-37-28-8-4-2-6-24(26)28/h1-18,29,36-37H,(H,39,41)(H2,38,40,42).
What are the key properties of 1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[[4-[bis(1H-indol-3-yl)methyl]benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 583.64 g/mol, XLogP of 7.48, 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-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 122164652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).