1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea

C19H20BrN3OS — CID 1494111

IUPAC1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCc2c(C)[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C19H20BrN3OS/c1-12-16(17-10-13(20)6-7-18(17)22-12)8-9-21-19(25)23-14-4-3-5-15(11-14)24-2/h3-7,10-11,22H,8-9H2,1-2H3,(H2,21,23,25)
InChIKeyDRRUKZXYOMXUTP-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.78
Rot. Bonds5

About 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea

1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 1494111) has the molecular formula C19H20BrN3OS and a molecular weight of 418.36 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea
PubChem CID1494111
Molecular FormulaC19H20BrN3OS
Molecular Weight418.36 g/mol
Exact Mass417.05
IUPAC Name1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCc2c(C)[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C19H20BrN3OS/c1-12-16(17-10-13(20)6-7-18(17)22-12)8-9-21-19(25)23-14-4-3-5-15(11-14)24-2/h3-7,10-11,22H,8-9H2,1-2H3,(H2,21,23,25)
InChIKeyDRRUKZXYOMXUTP-UHFFFAOYSA-N
XLogP4.78
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.78
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-(2-methoxyphenyl)thiourea
CID 4189889
1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 12005981
1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 43952983
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 113212201
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158125
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158115
1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8615071
2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine
CID 122187876
1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3596467
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea (CID 1494111) is 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NCCc2c(C)[nH]c3ccc(Br)cc23)c1.
What is the InChIKey of 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is DRRUKZXYOMXUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3OS/c1-12-16(17-10-13(20)6-7-18(17)22-12)8-9-21-19(25)23-14-4-3-5-15(11-14)24-2/h3-7,10-11,22H,8-9H2,1-2H3,(H2,21,23,25).
What are the key properties of 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea?
1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 418.36 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 1494111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).