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

C26H28N4S — CID 2157849

IUPAC3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
SMILESCc1ccc2[nH]c(C)c(CCN(Cc3ccncc3)C(=S)NCc3ccccc3)c2c1
InChIInChI=1S/C26H28N4S/c1-19-8-9-25-24(16-19)23(20(2)29-25)12-15-30(18-22-10-13-27-14-11-22)26(31)28-17-21-6-4-3-5-7-21/h3-11,13-14,16,29H,12,15,17-18H2,1-2H3,(H,28,31)
InChIKeyQBSMWPFKTMBVOV-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.30
Rot. Bonds7

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

3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 2157849) has the molecular formula C26H28N4S and a molecular weight of 428.61 g/mol. Its IUPAC name is 3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
PubChem CID2157849
Molecular FormulaC26H28N4S
Molecular Weight428.61 g/mol
Exact Mass428.20
IUPAC Name3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
SMILESCc1ccc2[nH]c(C)c(CCN(Cc3ccncc3)C(=S)NCc3ccccc3)c2c1
InChIInChI=1S/C26H28N4S/c1-19-8-9-25-24(16-19)23(20(2)29-25)12-15-30(18-22-10-13-27-14-11-22)26(31)28-17-21-6-4-3-5-7-21/h3-11,13-14,16,29H,12,15,17-18H2,1-2H3,(H,28,31)
InChIKeyQBSMWPFKTMBVOV-UHFFFAOYSA-N
XLogP5.30
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.30
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'}

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Related Compounds

1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157855
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2157816
3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157756
3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157758
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
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-ethyl-1-(pyridin-2-ylmethyl)thiourea
CID 4182403
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158115
1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3530847
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2158005
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158125
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2157828

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea (CID 2157849) is 3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea is Cc1ccc2[nH]c(C)c(CCN(Cc3ccncc3)C(=S)NCc3ccccc3)c2c1.
What is the InChIKey of 3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is QBSMWPFKTMBVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4S/c1-19-8-9-25-24(16-19)23(20(2)29-25)12-15-30(18-22-10-13-27-14-11-22)26(31)28-17-21-6-4-3-5-7-21/h3-11,13-14,16,29H,12,15,17-18H2,1-2H3,(H,28,31).
What are the key properties of 3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?
3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 428.61 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2157849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).