1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea

C17H28BrN3O2SSi — CID 164868889

IUPAC1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC(O[Si](C)(C)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C17H28BrN3O2SSi/c1-17(2,3)25(5,6)23-14(12-8-7-9-13(18)10-12)11-15(22)20-21-16(24)19-4/h7-10,14H,11H2,1-6H3,(H,20,22)(H2,19,21,24)
InChIKeyRSUQEQAZKSNYCE-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.03
Rot. Bonds5

About 1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea

1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea (PubChem CID 164868889) has the molecular formula C17H28BrN3O2SSi and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea
PubChem CID164868889
Molecular FormulaC17H28BrN3O2SSi
Molecular Weight446.49 g/mol
Exact Mass445.09
IUPAC Name1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC(O[Si](C)(C)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C17H28BrN3O2SSi/c1-17(2,3)25(5,6)23-14(12-8-7-9-13(18)10-12)11-15(22)20-21-16(24)19-4/h7-10,14H,11H2,1-6H3,(H,20,22)(H2,19,21,24)
InChIKeyRSUQEQAZKSNYCE-UHFFFAOYSA-N
XLogP4.03
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea
CID 166078844
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate
CID 23729831
3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630955
(3S)-N-[(S)-(3-bromophenyl)sulfinyl]-3-[tert-butyl(dimethyl)silyl]oxybutanamide
CID 171990025
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]phenyl]-N-methoxy-N-methylpropanamide
CID 101334367
(R)-(3-bromophenyl)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol
CID 129403833
[(1R)-2-bromo-1-(3-bromophenyl)ethoxy]-trimethylsilane
CID 129406642
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
N-[2-(3-bromophenyl)-2-(3,3,3-trifluoropropoxy)ethyl]-2-methylpropan-2-amine
CID 82962979
3-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbutanamide
CID 64686188
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea (CID 164868889) is 1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)CC(O[Si](C)(C)C(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of 1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea?
The InChIKey is RSUQEQAZKSNYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O2SSi/c1-17(2,3)25(5,6)23-14(12-8-7-9-13(18)10-12)11-15(22)20-21-16(24)19-4/h7-10,14H,11H2,1-6H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea?
1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea has a molecular weight of 446.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-methylthiourea is sourced from PubChem (CID 164868889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).