amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate

C16H16BrN3S — CID 91899671

IUPACamino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate
SMILESNS/C=N/N=C(\CCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H16BrN3S/c17-15-8-4-7-14(11-15)16(20-19-12-21-18)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10,18H2/b19-12+,20-16+
InChIKeyXLYALSMJFXQTTD-YEFHWUCQSA-N
MW362.30 g/mol
LogP4.42
Rot. Bonds6

About amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate

amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate (PubChem CID 91899671) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate.

Molecular Properties

Compound Nameamino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate
PubChem CID91899671
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC Nameamino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate
SMILESNS/C=N/N=C(\CCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H16BrN3S/c17-15-8-4-7-14(11-15)16(20-19-12-21-18)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10,18H2/b19-12+,20-16+
InChIKeyXLYALSMJFXQTTD-YEFHWUCQSA-N
XLogP4.42
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate?
The IUPAC name of amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate (CID 91899671) is amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate.
What is the SMILES notation for amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate?
The canonical SMILES for amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate is NS/C=N/N=C(\CCc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate?
The InChIKey is XLYALSMJFXQTTD-YEFHWUCQSA-N. The full InChI is InChI=1S/C16H16BrN3S/c17-15-8-4-7-14(11-15)16(20-19-12-21-18)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10,18H2/b19-12+,20-16+.
What are the key properties of amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate?
amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate has a molecular weight of 362.30 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino (1E)-N-[(E)-[1-(3-bromophenyl)-3-phenylpropylidene]amino]methanimidothioate is sourced from PubChem (CID 91899671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).