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

C25H27N3OS2 — CID 2157880

IUPAC1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)cc1
InChIInChI=1S/C25H27N3OS2/c1-17-6-11-24-23(15-17)22(18(2)26-24)12-13-28(16-21-5-4-14-31-21)25(30)27-19-7-9-20(29-3)10-8-19/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,27,30)
InChIKeyFAIMXTPBTXEZOU-UHFFFAOYSA-N
MW449.65 g/mol
LogP6.30
Rot. Bonds7

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

1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2157880) has the molecular formula C25H27N3OS2 and a molecular weight of 449.65 g/mol. Its IUPAC name is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2157880
Molecular FormulaC25H27N3OS2
Molecular Weight449.65 g/mol
Exact Mass449.16
IUPAC Name1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)cc1
InChIInChI=1S/C25H27N3OS2/c1-17-6-11-24-23(15-17)22(18(2)26-24)12-13-28(16-21-5-4-14-31-21)25(30)27-19-7-9-20(29-3)10-8-19/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,27,30)
InChIKeyFAIMXTPBTXEZOU-UHFFFAOYSA-N
XLogP6.30
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 2157880) is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)cc1.
What is the InChIKey of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is FAIMXTPBTXEZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS2/c1-17-6-11-24-23(15-17)22(18(2)26-24)12-13-28(16-21-5-4-14-31-21)25(30)27-19-7-9-20(29-3)10-8-19/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,27,30).
What are the key properties of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 449.65 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2157880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).