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

C9H5Br2N3OS — CID 112723253

IUPAC4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H5Br2N3OS/c10-6-5-7(16-8(6)11)9(15)14(3-1-12)4-2-13/h5H,3-4H2
InChIKeyNMUZIFBRDBQQJY-UHFFFAOYSA-N
MW363.03 g/mol
LogP2.76
Rot. Bonds3

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

4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide (PubChem CID 112723253) has the molecular formula C9H5Br2N3OS and a molecular weight of 363.03 g/mol. Its IUPAC name is 4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide
PubChem CID112723253
Molecular FormulaC9H5Br2N3OS
Molecular Weight363.03 g/mol
Exact Mass360.85
IUPAC Name4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H5Br2N3OS/c10-6-5-7(16-8(6)11)9(15)14(3-1-12)4-2-13/h5H,3-4H2
InChIKeyNMUZIFBRDBQQJY-UHFFFAOYSA-N
XLogP2.76
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.03
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide
CID 78909595
N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide
CID 78805824
4,5-dibromo-N-[3-(diethylamino)propyl]-N-ethylthiophene-2-carboxamide
CID 102993490
5-(4-bromophenyl)-N,N-bis(cyanomethyl)thiophene-2-carboxamide
CID 52832567
4,5-dibromo-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 78968207
N-(2-amino-2-oxoethyl)-4,5-dibromo-N-(2-methylpropyl)thiophene-2-carboxamide
CID 78991790
lithium 4,5-dibromothiophene-2-carboxylate
CID 19205739
2-[(4,5-dibromothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 54969488
N-(2-aminoethyl)-N-benzyl-4,5-dibromothiophene-2-carboxamide
CID 104859435
4,5-dibromo-N-[2-(methylamino)-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 78968180
4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 55488066
N,N-bis(cyanomethyl)thiophene-2-carboxamide
CID 710672

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide (CID 112723253) is 4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide is N#CCN(CC#N)C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide?
The InChIKey is NMUZIFBRDBQQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2N3OS/c10-6-5-7(16-8(6)11)9(15)14(3-1-12)4-2-13/h5H,3-4H2.
What are the key properties of 4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide?
4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide has a molecular weight of 363.03 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide is sourced from PubChem (CID 112723253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).