3-[(3-bromophenyl)-phenylmethyl]iminopropanethial

C16H14BrNS — CID 59682991

IUPAC3-[(3-bromophenyl)-phenylmethyl]iminopropanethial
SMILESS=CC/C=N/C(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H14BrNS/c17-15-9-4-8-14(12-15)16(18-10-5-11-19)13-6-2-1-3-7-13/h1-4,6-12,16H,5H2/b18-10+
InChIKeyMGUKBRFKPRYTPI-VCHYOVAHSA-N
MW332.27 g/mol
LogP5.00
Rot. Bonds5

About 3-[(3-bromophenyl)-phenylmethyl]iminopropanethial

3-[(3-bromophenyl)-phenylmethyl]iminopropanethial (PubChem CID 59682991) has the molecular formula C16H14BrNS and a molecular weight of 332.27 g/mol. Its IUPAC name is 3-[(3-bromophenyl)-phenylmethyl]iminopropanethial.

Molecular Properties

Compound Name3-[(3-bromophenyl)-phenylmethyl]iminopropanethial
PubChem CID59682991
Molecular FormulaC16H14BrNS
Molecular Weight332.27 g/mol
Exact Mass331.00
IUPAC Name3-[(3-bromophenyl)-phenylmethyl]iminopropanethial
SMILESS=CC/C=N/C(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H14BrNS/c17-15-9-4-8-14(12-15)16(18-10-5-11-19)13-6-2-1-3-7-13/h1-4,6-12,16H,5H2/b18-10+
InChIKeyMGUKBRFKPRYTPI-VCHYOVAHSA-N
XLogP5.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial
CID 59682993
1-bromo-3-[phenyl(thionitroso)methyl]benzene
CID 89290809
1-bromo-3-(2-bromo-1-phenylethyl)benzene
CID 151109917
2-(3-bromophenyl)-2-phenylethanol
CID 118542656
N-[(3-bromophenyl)methyl]-1-phenylethanamine
CID 2756844
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
N-[(3-bromophenyl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 43225620
2-(3-bromophenyl)-4-methylpentanal
CID 83844088
1-bromo-3-(1-chloro-2-phenylpropyl)benzene
CID 91188236
2-[[(1R)-1-(3-bromophenyl)ethyl]iminomethyl]phenol
CID 166437320
1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene
CID 174259329
1-(3-bromophenyl)-N'-methyl-N'-(2-phenylethyl)propane-1,3-diamine
CID 65487295

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)-phenylmethyl]iminopropanethial?
The IUPAC name of 3-[(3-bromophenyl)-phenylmethyl]iminopropanethial (CID 59682991) is 3-[(3-bromophenyl)-phenylmethyl]iminopropanethial.
What is the SMILES notation for 3-[(3-bromophenyl)-phenylmethyl]iminopropanethial?
The canonical SMILES for 3-[(3-bromophenyl)-phenylmethyl]iminopropanethial is S=CC/C=N/C(c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)-phenylmethyl]iminopropanethial?
The InChIKey is MGUKBRFKPRYTPI-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14BrNS/c17-15-9-4-8-14(12-15)16(18-10-5-11-19)13-6-2-1-3-7-13/h1-4,6-12,16H,5H2/b18-10+.
What are the key properties of 3-[(3-bromophenyl)-phenylmethyl]iminopropanethial?
3-[(3-bromophenyl)-phenylmethyl]iminopropanethial has a molecular weight of 332.27 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)-phenylmethyl]iminopropanethial is sourced from PubChem (CID 59682991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).