3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C21H25BrN2O3S — CID 4988126

IUPAC3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(CN(CC2CCCO2)C(=S)Nc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C21H25BrN2O3S/c1-25-18-10-5-15(20(12-18)26-2)13-24(14-19-4-3-11-27-19)21(28)23-17-8-6-16(22)7-9-17/h5-10,12,19H,3-4,11,13-14H2,1-2H3,(H,23,28)
InChIKeyJEWXZRSLMYWEBI-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.84
Rot. Bonds7

About 3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 4988126) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID4988126
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(CN(CC2CCCO2)C(=S)Nc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C21H25BrN2O3S/c1-25-18-10-5-15(20(12-18)26-2)13-24(14-19-4-3-11-27-19)21(28)23-17-8-6-16(22)7-9-17/h5-10,12,19H,3-4,11,13-14H2,1-2H3,(H,23,28)
InChIKeyJEWXZRSLMYWEBI-UHFFFAOYSA-N
XLogP4.84
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4613982
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137590
3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5046836
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 92965191
3-(4-methoxyphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3176197
3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374913
3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4249851
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137375

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 4988126) is 3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is COc1ccc(CN(CC2CCCO2)C(=S)Nc2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of 3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is JEWXZRSLMYWEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-25-18-10-5-15(20(12-18)26-2)13-24(14-19-4-3-11-27-19)21(28)23-17-8-6-16(22)7-9-17/h5-10,12,19H,3-4,11,13-14H2,1-2H3,(H,23,28).
What are the key properties of 3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 465.41 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4988126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).