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

C20H25N3OS2 — CID 2158141

IUPAC3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cccs1
InChIInChI=1S/C20H25N3OS2/c1-4-21-20(25)23(13-16-6-5-11-26-16)10-9-17-14(2)22-19-8-7-15(24-3)12-18(17)19/h5-8,11-12,22H,4,9-10,13H2,1-3H3,(H,21,25)
InChIKeyIGLUXYYMWZHPEI-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.49
Rot. Bonds7

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

3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2158141) has the molecular formula C20H25N3OS2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2158141
Molecular FormulaC20H25N3OS2
Molecular Weight387.57 g/mol
Exact Mass387.14
IUPAC Name3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cccs1
InChIInChI=1S/C20H25N3OS2/c1-4-21-20(25)23(13-16-6-5-11-26-16)10-9-17-14(2)22-19-8-7-15(24-3)12-18(17)19/h5-8,11-12,22H,4,9-10,13H2,1-3H3,(H,21,25)
InChIKeyIGLUXYYMWZHPEI-UHFFFAOYSA-N
XLogP4.49
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.49
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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Related Compounds

1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2158140
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2158148
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2158048
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2157872
1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 4135694
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158125
1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 4612091
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158115
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 4129027
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2157787
3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 3406117
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-ethyl-1-(pyridin-2-ylmethyl)thiourea
CID 4182403

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (CID 2158141) is 3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is CCNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cccs1.
What is the InChIKey of 3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is IGLUXYYMWZHPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS2/c1-4-21-20(25)23(13-16-6-5-11-26-16)10-9-17-14(2)22-19-8-7-15(24-3)12-18(17)19/h5-8,11-12,22H,4,9-10,13H2,1-3H3,(H,21,25).
What are the key properties of 3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 387.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2158141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).