N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine

C14H10BrNS — CID 18915515

IUPACN-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine
SMILESBrc1cc(C#CC/N=C/c2ccccc2)cs1
InChIInChI=1S/C14H10BrNS/c15-14-9-13(11-17-14)7-4-8-16-10-12-5-2-1-3-6-12/h1-3,5-6,9-11H,8H2/b16-10+
InChIKeyUHSWYVOQGXZANJ-MHWRWJLKSA-N
MW304.21 g/mol
LogP3.98
Rot. Bonds2

About N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine

N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine (PubChem CID 18915515) has the molecular formula C14H10BrNS and a molecular weight of 304.21 g/mol. Its IUPAC name is N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine
PubChem CID18915515
Molecular FormulaC14H10BrNS
Molecular Weight304.21 g/mol
Exact Mass302.97
IUPAC NameN-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine
SMILESBrc1cc(C#CC/N=C/c2ccccc2)cs1
InChIInChI=1S/C14H10BrNS/c15-14-9-13(11-17-14)7-4-8-16-10-12-5-2-1-3-6-12/h1-3,5-6,9-11H,8H2/b16-10+
InChIKeyUHSWYVOQGXZANJ-MHWRWJLKSA-N
XLogP3.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine?
The IUPAC name of N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine (CID 18915515) is N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine.
What is the SMILES notation for N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine?
The canonical SMILES for N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine is Brc1cc(C#CC/N=C/c2ccccc2)cs1.
What is the InChIKey of N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine?
The InChIKey is UHSWYVOQGXZANJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H10BrNS/c15-14-9-13(11-17-14)7-4-8-16-10-12-5-2-1-3-6-12/h1-3,5-6,9-11H,8H2/b16-10+.
What are the key properties of N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine?
N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine has a molecular weight of 304.21 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromothiophen-3-yl)prop-2-ynyl]-1-phenylmethanimine is sourced from PubChem (CID 18915515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).