1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea

C17H18BrFN2S2 — CID 100698530

IUPAC1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESFc1ccc(CSCCCNC(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrFN2S2/c18-14-3-1-4-16(11-14)21-17(22)20-9-2-10-23-12-13-5-7-15(19)8-6-13/h1,3-8,11H,2,9-10,12H2,(H2,20,21,22)
InChIKeyMGXWGEZMLGNMFS-UHFFFAOYSA-N
MW413.38 g/mol
LogP5.20
Rot. Bonds7

About 1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea

1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea (PubChem CID 100698530) has the molecular formula C17H18BrFN2S2 and a molecular weight of 413.38 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
PubChem CID100698530
Molecular FormulaC17H18BrFN2S2
Molecular Weight413.38 g/mol
Exact Mass412.01
IUPAC Name1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESFc1ccc(CSCCCNC(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrFN2S2/c18-14-3-1-4-16(11-14)21-17(22)20-9-2-10-23-12-13-5-7-15(19)8-6-13/h1,3-8,11H,2,9-10,12H2,(H2,20,21,22)
InChIKeyMGXWGEZMLGNMFS-UHFFFAOYSA-N
XLogP5.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.38
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100699018
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100698893
1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587644
1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
CID 100597037
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100699349

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea (CID 100698530) is 1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea is Fc1ccc(CSCCCNC(=S)Nc2cccc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
The InChIKey is MGXWGEZMLGNMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2S2/c18-14-3-1-4-16(11-14)21-17(22)20-9-2-10-23-12-13-5-7-15(19)8-6-13/h1,3-8,11H,2,9-10,12H2,(H2,20,21,22).
What are the key properties of 1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea has a molecular weight of 413.38 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea is sourced from PubChem (CID 100698530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).