1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea

C17H18BrN3OS — CID 166078844

IUPAC1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3OS/c1-19-17(23)21-20-16(22)11-15(12-6-3-2-4-7-12)13-8-5-9-14(18)10-13/h2-10,15H,11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyXSAWBSBYOLFDLP-UHFFFAOYSA-N
MW392.32 g/mol
LogP3.10
Rot. Bonds4

About 1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea

1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea (PubChem CID 166078844) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea
PubChem CID166078844
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC Name1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3OS/c1-19-17(23)21-20-16(22)11-15(12-6-3-2-4-7-12)13-8-5-9-14(18)10-13/h2-10,15H,11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyXSAWBSBYOLFDLP-UHFFFAOYSA-N
XLogP3.10
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea
CID 164868889
N-methyl-3,3-diphenylpropanamide
CID 3373592
3,3-diphenyl-N-(trideuteriomethyl)propanamide
CID 46782233
2-(3-bromophenyl)-2-phenylethanol
CID 118542656
2-(3-bromophenyl)-2-(propanoylamino)acetic acid
CID 82094115
2-[2-(3,3-diphenylpropanoyl)hydrazinyl]-2-oxoacetamide
CID 3469125
1-bromo-3-(2-bromo-1-phenylethyl)benzene
CID 151109917
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-N-methylacetamide
CID 60901239

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea (CID 166078844) is 1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)CC(c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea?
The InChIKey is XSAWBSBYOLFDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c1-19-17(23)21-20-16(22)11-15(12-6-3-2-4-7-12)13-8-5-9-14(18)10-13/h2-10,15H,11H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea?
1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea has a molecular weight of 392.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea is sourced from PubChem (CID 166078844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).