3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C21H20BrN3OS — CID 3340514

IUPAC3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccccc1CN(Cc1cccnc1)C(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3OS/c1-26-20-7-3-2-6-17(20)15-25(14-16-5-4-12-23-13-16)21(27)24-19-10-8-18(22)9-11-19/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeyGZPNQLCPWMZIDE-UHFFFAOYSA-N
MW442.38 g/mol
LogP5.25
Rot. Bonds6

About 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3340514) has the molecular formula C21H20BrN3OS and a molecular weight of 442.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3340514
Molecular FormulaC21H20BrN3OS
Molecular Weight442.38 g/mol
Exact Mass441.05
IUPAC Name3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccccc1CN(Cc1cccnc1)C(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3OS/c1-26-20-7-3-2-6-17(20)15-25(14-16-5-4-12-23-13-16)21(27)24-19-10-8-18(22)9-11-19/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeyGZPNQLCPWMZIDE-UHFFFAOYSA-N
XLogP5.25
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371018
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4136262
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17388203
3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4250092
3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17370577
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1149699

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 3340514) is 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is COc1ccccc1CN(Cc1cccnc1)C(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is GZPNQLCPWMZIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3OS/c1-26-20-7-3-2-6-17(20)15-25(14-16-5-4-12-23-13-16)21(27)24-19-10-8-18(22)9-11-19/h2-13H,14-15H2,1H3,(H,24,27).
What are the key properties of 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 442.38 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3340514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).