N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide

C14H11BrN2OS — CID 61381743

IUPACN-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1sccc1Br
InChIInChI=1S/C14H11BrN2OS/c15-12-6-9-19-13(12)14(18)17(8-7-16)10-11-4-2-1-3-5-11/h1-6,9H,8,10H2
InChIKeyRYTXFZJZLMSANR-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.68
Rot. Bonds4

About N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide

N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide (PubChem CID 61381743) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide
PubChem CID61381743
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC NameN-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1sccc1Br
InChIInChI=1S/C14H11BrN2OS/c15-12-6-9-19-13(12)14(18)17(8-7-16)10-11-4-2-1-3-5-11/h1-6,9H,8,10H2
InChIKeyRYTXFZJZLMSANR-UHFFFAOYSA-N
XLogP3.68
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-N-benzyl-3-bromothiophene-2-carboxamide
CID 107365765
N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide
CID 114559561
N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
CID 103908093
3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 55993585
N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide
CID 103889818
N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide
CID 80973098
N-benzyl-N-(cyanomethyl)furan-2-carboxamide
CID 61035761
phenyl N-benzyl-N-(cyanomethyl)carbamate
CID 61357041
N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
CID 61041488
N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide
CID 80662656
N-benzyl-N-(cyanomethyl)prop-2-enamide
CID 61042063
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide?
The IUPAC name of N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide (CID 61381743) is N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide is N#CCN(Cc1ccccc1)C(=O)c1sccc1Br.
What is the InChIKey of N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide?
The InChIKey is RYTXFZJZLMSANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-12-6-9-19-13(12)14(18)17(8-7-16)10-11-4-2-1-3-5-11/h1-6,9H,8,10H2.
What are the key properties of N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide?
N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide has a molecular weight of 335.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide is sourced from PubChem (CID 61381743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).