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

C26H29N3O2S2 — CID 2157881

IUPAC3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)c1
InChIInChI=1S/C26H29N3O2S2/c1-17-7-9-23-22(14-17)21(18(2)27-23)11-12-29(16-20-6-5-13-33-20)26(32)28-24-15-19(30-3)8-10-25(24)31-4/h5-10,13-15,27H,11-12,16H2,1-4H3,(H,28,32)
InChIKeyMATSFAOHWYDUEY-UHFFFAOYSA-N
MW479.67 g/mol
LogP6.31
Rot. Bonds8

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

3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2157881) has the molecular formula C26H29N3O2S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2157881
Molecular FormulaC26H29N3O2S2
Molecular Weight479.67 g/mol
Exact Mass479.17
IUPAC Name3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)c1
InChIInChI=1S/C26H29N3O2S2/c1-17-7-9-23-22(14-17)21(18(2)27-23)11-12-29(16-20-6-5-13-33-20)26(32)28-24-15-19(30-3)8-10-25(24)31-4/h5-10,13-15,27H,11-12,16H2,1-4H3,(H,28,32)
InChIKeyMATSFAOHWYDUEY-UHFFFAOYSA-N
XLogP6.31
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-(2,5-dimethoxyphenyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[(thiophen-2-yl)methyl]thiourea
CID 2157791
N'-(2-methoxyphenyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[(thiophen-2-yl)methyl]thiourea
CID 2157788
N'-(3-methoxyphenyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[(thiophen-2-yl)methyl]thiourea
CID 2157789
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-N'-(3-methoxyphenyl)-N-[(thiophen-2-yl)methyl]thiourea
CID 2157879
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N'-phenyl-N-[(thiophen-2-yl)methyl]thiourea
CID 2158147
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N'-(2-methoxyphenyl)-N-[(thiophen-2-yl)methyl]thiourea
CID 2158150
N'-(3-fluorophenyl)-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(thiophen-2-yl)methyl]thiourea
CID 2158155
N'-(4-fluorophenyl)-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(thiophen-2-yl)methyl]thiourea
CID 2158156
3-[2-(2,5-Dimethyl-1H-indol-3-YL)ethyl]-1-(4-methoxyphenyl)-3-[(thiophen-2-YL)methyl]thiourea
CID 2157880
3-cyclohexyl-1-(2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2158144
1-(2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl)-1-(thiophen-2-ylmethyl)-3-(m-tolyl)thiourea
CID 2158149
1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 5128777

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (CID 2157881) is 3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is MATSFAOHWYDUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S2/c1-17-7-9-23-22(14-17)21(18(2)27-23)11-12-29(16-20-6-5-13-33-20)26(32)28-24-15-19(30-3)8-10-25(24)31-4/h5-10,13-15,27H,11-12,16H2,1-4H3,(H,28,32).
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 479.67 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2157881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).