1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea

C16H17BrN2S — CID 19650086

IUPAC1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea
SMILESS=C(NCCCc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2S/c17-14-8-10-15(11-9-14)19-16(20)18-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H2,18,19,20)
InChIKeyHHFIYMMAHNFHNS-UHFFFAOYSA-N
MW349.30 g/mol
LogP4.37
Rot. Bonds5

About 1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea

1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea (PubChem CID 19650086) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea
PubChem CID19650086
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea
SMILESS=C(NCCCc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2S/c17-14-8-10-15(11-9-14)19-16(20)18-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H2,18,19,20)
InChIKeyHHFIYMMAHNFHNS-UHFFFAOYSA-N
XLogP4.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea (CID 19650086) is 1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea is S=C(NCCCc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea?
The InChIKey is HHFIYMMAHNFHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c17-14-8-10-15(11-9-14)19-16(20)18-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H2,18,19,20).
What are the key properties of 1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea?
1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea has a molecular weight of 349.30 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3-phenylpropyl)thiourea is sourced from PubChem (CID 19650086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).