1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea

C25H21FN4S — CID 172720447

IUPAC1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H21FN4S/c26-16-9-11-17(12-10-16)30-25(31)29-15-22(20-13-27-23-7-3-1-5-18(20)23)21-14-28-24-8-4-2-6-19(21)24/h1-14,22,27-28H,15H2,(H2,29,30,31)
InChIKeyGLCORQSYFVYIKY-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.91
Rot. Bonds5

About 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea

1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea (PubChem CID 172720447) has the molecular formula C25H21FN4S and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
PubChem CID172720447
Molecular FormulaC25H21FN4S
Molecular Weight428.54 g/mol
Exact Mass428.15
IUPAC Name1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H21FN4S/c26-16-9-11-17(12-10-16)30-25(31)29-15-22(20-13-27-23-7-3-1-5-18(20)23)21-14-28-24-8-4-2-6-19(21)24/h1-14,22,27-28H,15H2,(H2,29,30,31)
InChIKeyGLCORQSYFVYIKY-UHFFFAOYSA-N
XLogP5.91
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 172694399
1-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methoxyphenyl)thiourea
CID 3647225
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea
CID 172695613
1-[2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 50801431
1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799934
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-phenylurea
CID 27870739
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 55329238
1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea
CID 2108617
1-(3-fluorophenyl)-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
CID 92892940
1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8766523
1-(3,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92892882
(2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide
CID 8645674

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea (CID 172720447) is 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)NCC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is GLCORQSYFVYIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4S/c26-16-9-11-17(12-10-16)30-25(31)29-15-22(20-13-27-23-7-3-1-5-18(20)23)21-14-28-24-8-4-2-6-19(21)24/h1-14,22,27-28H,15H2,(H2,29,30,31).
What are the key properties of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea?
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 428.54 g/mol, XLogP of 5.91, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 172720447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).