5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide

C15H10BrN3OS — CID 52832567

IUPAC5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C15H10BrN3OS/c16-12-3-1-11(2-4-12)13-5-6-14(21-13)15(20)19(9-7-17)10-8-18/h1-6H,9-10H2
InChIKeyQGABUWAJCWIVGL-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.67
Rot. Bonds4

About 5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide

5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide (PubChem CID 52832567) has the molecular formula C15H10BrN3OS and a molecular weight of 360.24 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide
PubChem CID52832567
Molecular FormulaC15H10BrN3OS
Molecular Weight360.24 g/mol
Exact Mass358.97
IUPAC Name5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C15H10BrN3OS/c16-12-3-1-11(2-4-12)13-5-6-14(21-13)15(20)19(9-7-17)10-8-18/h1-6H,9-10H2
InChIKeyQGABUWAJCWIVGL-UHFFFAOYSA-N
XLogP3.67
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide
CID 112723253
N,N-bis(cyanomethyl)thiophene-2-carboxamide
CID 710672
3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyano-N-(2-methoxyethyl)-3-oxopropanamide
CID 112839566
N-(2-amino-2-methylpropyl)-5-(4-bromophenyl)thiophene-2-carboxamide;hydrochloride
CID 119627329
5-(4-bromophenyl)-N-(2-hydroxypropyl)thiophene-2-carboxamide
CID 110889607
5-(4-bromophenyl)-N-methyl-N-piperidin-4-ylthiophene-2-carboxamide
CID 119442269
5-(4-bromophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 38496186
1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide
CID 60612707
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid
CID 22457830
5-(4-bromophenyl)-N-methyl-N-pyrrolidin-3-ylthiophene-2-carboxamide
CID 119551500
3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
CID 114896343

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide (CID 52832567) is 5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide is N#CCN(CC#N)C(=O)c1ccc(-c2ccc(Br)cc2)s1.
What is the InChIKey of 5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide?
The InChIKey is QGABUWAJCWIVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3OS/c16-12-3-1-11(2-4-12)13-5-6-14(21-13)15(20)19(9-7-17)10-8-18/h1-6H,9-10H2.
What are the key properties of 5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide?
5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide has a molecular weight of 360.24 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide is sourced from PubChem (CID 52832567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).