1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea

C18H20ClN3OS — CID 5225378

IUPAC1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
SMILESCNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1ccco1
InChIInChI=1S/C18H20ClN3OS/c1-12-15(16-10-13(19)5-6-17(16)21-12)7-8-22(18(24)20-2)11-14-4-3-9-23-14/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,20,24)
InChIKeyHLRAMHUQFIESCQ-UHFFFAOYSA-N
MW361.90 g/mol
LogP4.27
Rot. Bonds5

About 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea

1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea (PubChem CID 5225378) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
PubChem CID5225378
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
SMILESCNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1ccco1
InChIInChI=1S/C18H20ClN3OS/c1-12-15(16-10-13(19)5-6-17(16)21-12)7-8-22(18(24)20-2)11-14-4-3-9-23-14/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,20,24)
InChIKeyHLRAMHUQFIESCQ-UHFFFAOYSA-N
XLogP4.27
TPSA44.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea
CID 4096357
1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 4612091
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)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 4135694
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 4129027
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2157872
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2158048
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 17369190
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 113211934
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2158140
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2158005

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
The IUPAC name of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea (CID 5225378) is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea.
What is the SMILES notation for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
The canonical SMILES for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea is CNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1ccco1.
What is the InChIKey of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
The InChIKey is HLRAMHUQFIESCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-12-15(16-10-13(19)5-6-17(16)21-12)7-8-22(18(24)20-2)11-14-4-3-9-23-14/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,20,24).
What are the key properties of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea has a molecular weight of 361.90 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea is sourced from PubChem (CID 5225378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).