N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide

C12H13N3OS — CID 78805824

IUPACN,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide
SMILESCCc1cc(C(=O)N(CC#N)CC#N)sc1C
InChIInChI=1S/C12H13N3OS/c1-3-10-8-11(17-9(10)2)12(16)15(6-4-13)7-5-14/h8H,3,6-7H2,1-2H3
InChIKeyBWOOYPMHTJHUOT-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.11
Rot. Bonds4

About N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide

N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide (PubChem CID 78805824) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide
PubChem CID78805824
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide
SMILESCCc1cc(C(=O)N(CC#N)CC#N)sc1C
InChIInChI=1S/C12H13N3OS/c1-3-10-8-11(17-9(10)2)12(16)15(6-4-13)7-5-14/h8H,3,6-7H2,1-2H3
InChIKeyBWOOYPMHTJHUOT-UHFFFAOYSA-N
XLogP2.11
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.11
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,N-bis(cyanomethyl)thiophene-2-carboxamide
CID 112723253
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068
N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981908
N-(2-aminoethyl)-4-ethyl-5-methyl-N-(2-phenylethyl)thiophene-2-carboxamide
CID 120884574
4-ethyl-5-methyl-N-propylthiophene-2-carboxamide
CID 60637688
N,N-bis(cyanomethyl)thiophene-2-carboxamide
CID 710672
N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 60656645
4-ethyl-5-methylthiophene-2-carbonitrile
CID 134547860
2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide
CID 62508953
methyl 2-[cyclopentyl-(4-ethyl-5-methylthiophene-2-carbonyl)amino]acetate
CID 80718062
(4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801098
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 32730275

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide?
The IUPAC name of N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide (CID 78805824) is N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide?
The canonical SMILES for N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide is CCc1cc(C(=O)N(CC#N)CC#N)sc1C.
What is the InChIKey of N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide?
The InChIKey is BWOOYPMHTJHUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-3-10-8-11(17-9(10)2)12(16)15(6-4-13)7-5-14/h8H,3,6-7H2,1-2H3.
What are the key properties of N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide?
N,N-bis(cyanomethyl)-4-ethyl-5-methylthiophene-2-carboxamide has a molecular weight of 247.32 g/mol, XLogP of 2.11, 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)-4-ethyl-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 78805824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).