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

C21H27N3O2S — CID 4096357

IUPAC1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccco1
InChIInChI=1S/C21H27N3O2S/c1-15-6-7-20-19(13-15)18(16(2)23-20)8-10-24(14-17-5-4-11-26-17)21(27)22-9-12-25-3/h4-7,11,13,23H,8-10,12,14H2,1-3H3,(H,22,27)
InChIKeyGPOYCDBJBYADAY-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.94
Rot. Bonds8

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

1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea (PubChem CID 4096357) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea
PubChem CID4096357
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccco1
InChIInChI=1S/C21H27N3O2S/c1-15-6-7-20-19(13-15)18(16(2)23-20)8-10-24(14-17-5-4-11-26-17)21(27)22-9-12-25-3/h4-7,11,13,23H,8-10,12,14H2,1-3H3,(H,22,27)
InChIKeyGPOYCDBJBYADAY-UHFFFAOYSA-N
XLogP3.94
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.94
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'}

Analyze 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 4135694
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 5225378
1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 4612091
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2158048
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 4129027
1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3530847
3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 3406117
1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169181
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2157872
3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 4156509
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2157816
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 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea (CID 4096357) is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea is COCCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccco1.
What is the InChIKey of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea?
The InChIKey is GPOYCDBJBYADAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15-6-7-20-19(13-15)18(16(2)23-20)8-10-24(14-17-5-4-11-26-17)21(27)22-9-12-25-3/h4-7,11,13,23H,8-10,12,14H2,1-3H3,(H,22,27).
What are the key properties of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea?
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea has a molecular weight of 385.53 g/mol, XLogP of 3.94, 8 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]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 4096357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).