N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide

C11H11N3OS — CID 52832541

IUPACN,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)N(CC#N)CC#N
InChIInChI=1S/C11H11N3OS/c1-2-9-3-8-16-10(9)11(15)14(6-4-12)7-5-13/h3,8H,2,6-7H2,1H3
InChIKeyNQFVBHUEMKECFS-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.80
Rot. Bonds4

About N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide

N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide (PubChem CID 52832541) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide
PubChem CID52832541
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC NameN,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)N(CC#N)CC#N
InChIInChI=1S/C11H11N3OS/c1-2-9-3-8-16-10(9)11(15)14(6-4-12)7-5-13/h3,8H,2,6-7H2,1H3
InChIKeyNQFVBHUEMKECFS-UHFFFAOYSA-N
XLogP1.80
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-bis(cyanomethyl)-3-ethylthiophene-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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide?
The IUPAC name of N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide (CID 52832541) is N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide?
The canonical SMILES for N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide is CCc1ccsc1C(=O)N(CC#N)CC#N.
What is the InChIKey of N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide?
The InChIKey is NQFVBHUEMKECFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-2-9-3-8-16-10(9)11(15)14(6-4-12)7-5-13/h3,8H,2,6-7H2,1H3.
What are the key properties of N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide?
N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide has a molecular weight of 233.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-3-ethylthiophene-2-carboxamide is sourced from PubChem (CID 52832541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).