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

C25H26N4S — CID 2157752

IUPAC1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccncc2)c1
InChIInChI=1S/C25H26N4S/c1-18-6-5-7-21(16-18)28-25(30)29(17-20-10-13-26-14-11-20)15-12-22-19(2)27-24-9-4-3-8-23(22)24/h3-11,13-14,16,27H,12,15,17H2,1-2H3,(H,28,30)
InChIKeySALIYORIUQLVPH-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.62
Rot. Bonds6

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

1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 2157752) has the molecular formula C25H26N4S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
PubChem CID2157752
Molecular FormulaC25H26N4S
Molecular Weight414.58 g/mol
Exact Mass414.19
IUPAC Name1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccncc2)c1
InChIInChI=1S/C25H26N4S/c1-18-6-5-7-21(16-18)28-25(30)29(17-20-10-13-26-14-11-20)15-12-22-19(2)27-24-9-4-3-8-23(22)24/h3-11,13-14,16,27H,12,15,17H2,1-2H3,(H,28,30)
InChIKeySALIYORIUQLVPH-UHFFFAOYSA-N
XLogP5.62
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.62
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-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158115
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-(thiophen-2-ylmethyl)thiourea
CID 2157787
3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157740
3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157728
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-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157855
3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157849
3-(4-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157730
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158038
3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 4156509

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea (CID 2157752) is 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea is Cc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccncc2)c1.
What is the InChIKey of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is SALIYORIUQLVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4S/c1-18-6-5-7-21(16-18)28-25(30)29(17-20-10-13-26-14-11-20)15-12-22-19(2)27-24-9-4-3-8-23(22)24/h3-11,13-14,16,27H,12,15,17H2,1-2H3,(H,28,30).
What are the key properties of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 414.58 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2157752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).