1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea

C23H24BrN3S — CID 4294910

IUPAC1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea
SMILESCN(C)c1ccc(CN(Cc2ccccc2)C(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H24BrN3S/c1-26(2)22-14-8-19(9-15-22)17-27(16-18-6-4-3-5-7-18)23(28)25-21-12-10-20(24)11-13-21/h3-15H,16-17H2,1-2H3,(H,25,28)
InChIKeyUDEGSYGLFQSHKV-UHFFFAOYSA-N
MW454.44 g/mol
LogP5.91
Rot. Bonds6

About 1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea

1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea (PubChem CID 4294910) has the molecular formula C23H24BrN3S and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea
PubChem CID4294910
Molecular FormulaC23H24BrN3S
Molecular Weight454.44 g/mol
Exact Mass453.09
IUPAC Name1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea
SMILESCN(C)c1ccc(CN(Cc2ccccc2)C(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H24BrN3S/c1-26(2)22-14-8-19(9-15-22)17-27(16-18-6-4-3-5-7-18)23(28)25-21-12-10-20(24)11-13-21/h3-15H,16-17H2,1-2H3,(H,25,28)
InChIKeyUDEGSYGLFQSHKV-UHFFFAOYSA-N
XLogP5.91
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
N',N'-dibenzyl-N-[4-(dimethylamino)phenyl]oxamide
CID 108523637
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea
CID 8600195
3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 4592206
N'-benzyl-N-[4-(dimethylamino)phenyl]-N'-ethyloxamide
CID 108523230
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8600211
3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3340514
1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8682379
4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
CID 4246214
1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 100973286
3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea
CID 8600203

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea?
The IUPAC name of 1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea (CID 4294910) is 1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea?
The canonical SMILES for 1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea is CN(C)c1ccc(CN(Cc2ccccc2)C(=S)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea?
The InChIKey is UDEGSYGLFQSHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3S/c1-26(2)22-14-8-19(9-15-22)17-27(16-18-6-4-3-5-7-18)23(28)25-21-12-10-20(24)11-13-21/h3-15H,16-17H2,1-2H3,(H,25,28).
What are the key properties of 1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea?
1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea has a molecular weight of 454.44 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea is sourced from PubChem (CID 4294910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).