3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial

C14H12BrNOS — CID 59682993

IUPAC3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial
SMILESS=CC/C=N/C(c1ccoc1)c1cccc(Br)c1
InChIInChI=1S/C14H12BrNOS/c15-13-4-1-3-11(9-13)14(16-6-2-8-18)12-5-7-17-10-12/h1,3-10,14H,2H2/b16-6+
InChIKeyKIPJCFXIJSEORV-OMCISZLKSA-N
MW322.23 g/mol
LogP4.59
Rot. Bonds5

About 3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial

3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial (PubChem CID 59682993) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial.

Molecular Properties

Compound Name3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial
PubChem CID59682993
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC Name3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial
SMILESS=CC/C=N/C(c1ccoc1)c1cccc(Br)c1
InChIInChI=1S/C14H12BrNOS/c15-13-4-1-3-11(9-13)14(16-6-2-8-18)12-5-7-17-10-12/h1,3-10,14H,2H2/b16-6+
InChIKeyKIPJCFXIJSEORV-OMCISZLKSA-N
XLogP4.59
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-phenylmethyl]iminopropanethial
CID 59682991
(3-bromophenyl)-(furan-3-yl)methanamine;methanethione
CID 143594440
1-(3-bromophenyl)-1-(furan-3-yl)-N-methylmethanamine
CID 63948375
1-bromo-3-[phenyl(thionitroso)methyl]benzene
CID 89290809
2-(3-bromophenyl)sulfanyl-1-(furan-3-yl)ethanamine
CID 66160002
N-[(3-bromophenyl)methyl]-1-(furan-3-yl)-N-methylethane-1,2-diamine
CID 63208098
[2-(3-bromophenyl)-1-(furan-3-yl)ethyl]hydrazine
CID 105202855
N-[2-(3-bromophenyl)-3-(furan-3-yl)propyl]cyclopropanamine
CID 83182710
2-(3-bromophenyl)-4-methylpentanal
CID 83844088
1-(3-bromophenyl)-3-(furan-3-yl)-N-methylpropan-2-amine
CID 83176008
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
[(1R)-2-bromo-1-(3-bromophenyl)ethoxy]-trimethylsilane
CID 129406642

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial?
The IUPAC name of 3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial (CID 59682993) is 3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial.
What is the SMILES notation for 3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial?
The canonical SMILES for 3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial is S=CC/C=N/C(c1ccoc1)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial?
The InChIKey is KIPJCFXIJSEORV-OMCISZLKSA-N. The full InChI is InChI=1S/C14H12BrNOS/c15-13-4-1-3-11(9-13)14(16-6-2-8-18)12-5-7-17-10-12/h1,3-10,14H,2H2/b16-6+.
What are the key properties of 3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial?
3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial has a molecular weight of 322.23 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial is sourced from PubChem (CID 59682993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).