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

C19H20BrN3OS — CID 4189889

IUPAC1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCc1c(C)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H20BrN3OS/c1-12-14(15-11-13(20)7-8-16(15)22-12)9-10-21-19(25)23-17-5-3-4-6-18(17)24-2/h3-8,11,22H,9-10H2,1-2H3,(H2,21,23,25)
InChIKeyZHUSKZQUBWDSMS-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.78
Rot. Bonds5

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

1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 4189889) 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-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea
PubChem CID4189889
Molecular FormulaC19H20BrN3OS
Molecular Weight418.36 g/mol
Exact Mass417.05
IUPAC Name1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCc1c(C)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H20BrN3OS/c1-12-14(15-11-13(20)7-8-16(15)22-12)9-10-21-19(25)23-17-5-3-4-6-18(17)24-2/h3-8,11,22H,9-10H2,1-2H3,(H2,21,23,25)
InChIKeyZHUSKZQUBWDSMS-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-(3-methoxyphenyl)thiourea
CID 1494111
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
1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 43952970
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 45497558
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea
CID 7137023
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 45497559
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4617963
1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea
CID 43953000
3-(3,4-dimethoxyphenyl)-2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 112529669

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea (CID 4189889) is 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NCCc1c(C)[nH]c2ccc(Br)cc12.
What is the InChIKey of 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is ZHUSKZQUBWDSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3OS/c1-12-14(15-11-13(20)7-8-16(15)22-12)9-10-21-19(25)23-17-5-3-4-6-18(17)24-2/h3-8,11,22H,9-10H2,1-2H3,(H2,21,23,25).
What are the key properties of 1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea?
1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-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-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 4189889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).