3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea

C26H28N4S — CID 2157756

IUPAC3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccncc2)c1
InChIInChI=1S/C26H28N4S/c1-18-8-9-19(2)25(16-18)29-26(31)30(17-21-10-13-27-14-11-21)15-12-22-20(3)28-24-7-5-4-6-23(22)24/h4-11,13-14,16,28H,12,15,17H2,1-3H3,(H,29,31)
InChIKeyCOVFOAQKWAURMV-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.93
Rot. Bonds6

About 3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea

3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 2157756) has the molecular formula C26H28N4S and a molecular weight of 428.61 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
PubChem CID2157756
Molecular FormulaC26H28N4S
Molecular Weight428.61 g/mol
Exact Mass428.20
IUPAC Name3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccncc2)c1
InChIInChI=1S/C26H28N4S/c1-18-8-9-19(2)25(16-18)29-26(31)30(17-21-10-13-27-14-11-21)15-12-22-20(3)28-24-7-5-4-6-23(22)24/h4-11,13-14,16,28H,12,15,17H2,1-3H3,(H,29,31)
InChIKeyCOVFOAQKWAURMV-UHFFFAOYSA-N
XLogP5.93
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157758
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157855
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157752
3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157740
3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157849
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158115
3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157728
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2157787
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158125
3-(4-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157730
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2157816
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158038

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea (CID 2157756) is 3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea is Cc1ccc(C)c(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccncc2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is COVFOAQKWAURMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4S/c1-18-8-9-19(2)25(16-18)29-26(31)30(17-21-10-13-27-14-11-21)15-12-22-20(3)28-24-7-5-4-6-23(22)24/h4-11,13-14,16,28H,12,15,17H2,1-3H3,(H,29,31).
What are the key properties of 3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 428.61 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2157756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).