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

C21H25N3OS — CID 12005981

IUPAC1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
SMILESCOc1ccc2[nH]c(C)c(CCNC(=S)Nc3cc(C)cc(C)c3)c2c1
InChIInChI=1S/C21H25N3OS/c1-13-9-14(2)11-16(10-13)24-21(26)22-8-7-18-15(3)23-20-6-5-17(25-4)12-19(18)20/h5-6,9-12,23H,7-8H2,1-4H3,(H2,22,24,26)
InChIKeyRHVFWXUHTIXPGF-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.63
Rot. Bonds5

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

1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea (PubChem CID 12005981) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
PubChem CID12005981
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
SMILESCOc1ccc2[nH]c(C)c(CCNC(=S)Nc3cc(C)cc(C)c3)c2c1
InChIInChI=1S/C21H25N3OS/c1-13-9-14(2)11-16(10-13)24-21(26)22-8-7-18-15(3)23-20-6-5-17(25-4)12-19(18)20/h5-6,9-12,23H,7-8H2,1-4H3,(H2,22,24,26)
InChIKeyRHVFWXUHTIXPGF-UHFFFAOYSA-N
XLogP4.63
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.63
H-Bond Donors ≤ 53
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

1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 1494111
1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 4189889
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137
1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 43952983
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 45497570
1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 43952970
2-chloro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086116
1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea
CID 43953000
N-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine
CID 3988513
2,3,4-trifluoro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086126
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158115
2,5-dimethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3419914

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea (CID 12005981) is 1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea is COc1ccc2[nH]c(C)c(CCNC(=S)Nc3cc(C)cc(C)c3)c2c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea?
The InChIKey is RHVFWXUHTIXPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-13-9-14(2)11-16(10-13)24-21(26)22-8-7-18-15(3)23-20-6-5-17(25-4)12-19(18)20/h5-6,9-12,23H,7-8H2,1-4H3,(H2,22,24,26).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea?
1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea has a molecular weight of 367.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 12005981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).