3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea

C15H15BrN2OS — CID 173263614

IUPAC3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea
SMILESO=C(NCCc1ccc(Br)cc1)N(S)c1ccccc1
InChIInChI=1S/C15H15BrN2OS/c16-13-8-6-12(7-9-13)10-11-17-15(19)18(20)14-4-2-1-3-5-14/h1-9,20H,10-11H2,(H,17,19)
InChIKeyDGLVANCEEUVCSK-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.05
Rot. Bonds4

About 3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea

3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea (PubChem CID 173263614) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea
PubChem CID173263614
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea
SMILESO=C(NCCc1ccc(Br)cc1)N(S)c1ccccc1
InChIInChI=1S/C15H15BrN2OS/c16-13-8-6-12(7-9-13)10-11-17-15(19)18(20)14-4-2-1-3-5-14/h1-9,20H,10-11H2,(H,17,19)
InChIKeyDGLVANCEEUVCSK-UHFFFAOYSA-N
XLogP4.05
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[2-(4-bromophenyl)ethyl]-1-phenylurea
CID 108902393
1-benzyl-3-[2-(4-bromophenyl)ethyl]-1-propan-2-ylurea
CID 108902247
N-(3-aminophenyl)-N-[2-(4-bromophenyl)ethylcarbamoyl]acetamide
CID 108902379
5-(4-bromophenyl)-N-(2-phenylethyl)pentanamide
CID 55752390
2-(4-bromophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]acetamide
CID 112993255
1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea
CID 87656723
1-[2-(4-bromophenyl)ethyl]-3-ethenylurea
CID 108909361
1,1,3-tris(2-phenylethyl)urea
CID 123287811
3-[2-(3-bromophenyl)ethyl]-1-ethyl-1-phenylurea
CID 108901655
(Z)-4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 91975323
4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 71379311
N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea?
The IUPAC name of 3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea (CID 173263614) is 3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea.
What is the SMILES notation for 3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea?
The canonical SMILES for 3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea is O=C(NCCc1ccc(Br)cc1)N(S)c1ccccc1.
What is the InChIKey of 3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea?
The InChIKey is DGLVANCEEUVCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c16-13-8-6-12(7-9-13)10-11-17-15(19)18(20)14-4-2-1-3-5-14/h1-9,20H,10-11H2,(H,17,19).
What are the key properties of 3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea?
3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea has a molecular weight of 351.27 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)ethyl]-1-phenyl-1-sulfanylurea is sourced from PubChem (CID 173263614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).