(E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide

C15H12BrN3S — CID 941720

IUPAC(E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide
SMILESCn1c(/C=C(\C#N)C(N)=S)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3S/c1-19-13(8-11(9-17)15(18)20)6-7-14(19)10-2-4-12(16)5-3-10/h2-8H,1H3,(H2,18,20)/b11-8+
InChIKeyTXUBQPFWUJOVLN-DHZHZOJOSA-N
MW346.25 g/mol
LogP3.65
Rot. Bonds3

About (E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide

(E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide (PubChem CID 941720) has the molecular formula C15H12BrN3S and a molecular weight of 346.25 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide
PubChem CID941720
Molecular FormulaC15H12BrN3S
Molecular Weight346.25 g/mol
Exact Mass344.99
IUPAC Name(E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide
SMILESCn1c(/C=C(\C#N)C(N)=S)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3S/c1-19-13(8-11(9-17)15(18)20)6-7-14(19)10-2-4-12(16)5-3-10/h2-8H,1H3,(H2,18,20)/b11-8+
InChIKeyTXUBQPFWUJOVLN-DHZHZOJOSA-N
XLogP3.65
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide (CID 941720) is (E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide is Cn1c(/C=C(\C#N)C(N)=S)ccc1-c1ccc(Br)cc1.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide?
The InChIKey is TXUBQPFWUJOVLN-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H12BrN3S/c1-19-13(8-11(9-17)15(18)20)6-7-14(19)10-2-4-12(16)5-3-10/h2-8H,1H3,(H2,18,20)/b11-8+.
What are the key properties of (E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide?
(E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide has a molecular weight of 346.25 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 941720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).