N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide

C18H19N5OS — CID 46806811

IUPACN,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1cccc(-n2ccnc2SCC(=O)N(CCC#N)CCC#N)c1
InChIInChI=1S/C18H19N5OS/c1-15-5-2-6-16(13-15)23-12-9-21-18(23)25-14-17(24)22(10-3-7-19)11-4-8-20/h2,5-6,9,12-13H,3-4,10-11,14H2,1H3
InChIKeySTSMEUMXDQWYJF-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.93
Rot. Bonds8

About N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide

N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 46806811) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID46806811
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC NameN,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1cccc(-n2ccnc2SCC(=O)N(CCC#N)CCC#N)c1
InChIInChI=1S/C18H19N5OS/c1-15-5-2-6-16(13-15)23-12-9-21-18(23)25-14-17(24)22(10-3-7-19)11-4-8-20/h2,5-6,9,12-13H,3-4,10-11,14H2,1H3
InChIKeySTSMEUMXDQWYJF-UHFFFAOYSA-N
XLogP2.93
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide
CID 87018865
2-ethylsulfanyl-1-(3-methylphenyl)imidazole
CID 52557983
N,N-bis(2-cyanoethyl)-2-(1-propylimidazol-2-yl)sulfanylacetamide
CID 42988755
N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 40664275
N-(1-cyanocyclohexyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 17398131
1-(2-fluorophenyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylethanone
CID 33298554
2-[1-(3-methylphenyl)imidazol-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 40665507
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 35349516
N-(2,3-dimethylphenyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3253704
N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 30422819
4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134010953
(2R)-1-[1-(3-methylphenyl)imidazol-2-yl]sulfanyl-3-pyrazol-1-ylpropan-2-ol
CID 99773691

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide (CID 46806811) is N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide is Cc1cccc(-n2ccnc2SCC(=O)N(CCC#N)CCC#N)c1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is STSMEUMXDQWYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-15-5-2-6-16(13-15)23-12-9-21-18(23)25-14-17(24)22(10-3-7-19)11-4-8-20/h2,5-6,9,12-13H,3-4,10-11,14H2,1H3.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide?
N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 353.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 46806811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).