1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea

C20H24ClN3OS2 — CID 2158048

IUPAC1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOCCNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccs1
InChIInChI=1S/C20H24ClN3OS2/c1-14-17(18-12-15(21)5-6-19(18)23-14)7-9-24(13-16-4-3-11-27-16)20(26)22-8-10-25-2/h3-6,11-12,23H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyDWZFYKRGLXCPJR-UHFFFAOYSA-N
MW422.02 g/mol
LogP4.76
Rot. Bonds8

About 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea

1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2158048) has the molecular formula C20H24ClN3OS2 and a molecular weight of 422.02 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2158048
Molecular FormulaC20H24ClN3OS2
Molecular Weight422.02 g/mol
Exact Mass421.10
IUPAC Name1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOCCNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccs1
InChIInChI=1S/C20H24ClN3OS2/c1-14-17(18-12-15(21)5-6-19(18)23-14)7-9-24(13-16-4-3-11-27-16)20(26)22-8-10-25-2/h3-6,11-12,23H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyDWZFYKRGLXCPJR-UHFFFAOYSA-N
XLogP4.76
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
CID 2158141
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2158140
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2157872
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea
CID 4096357
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2158148
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-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2157787
1-ethyl-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 115571943
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 5225378
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158038
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4617963

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 2158048) is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea is COCCNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccs1.
What is the InChIKey of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is DWZFYKRGLXCPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3OS2/c1-14-17(18-12-15(21)5-6-19(18)23-14)7-9-24(13-16-4-3-11-27-16)20(26)22-8-10-25-2/h3-6,11-12,23H,7-10,13H2,1-2H3,(H,22,26).
What are the key properties of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 422.02 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2158048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).