N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide

C11H12N4OS2 — CID 47365109

IUPACN,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1nccs1
InChIInChI=1S/C11H12N4OS2/c12-3-1-6-15(7-2-4-13)10(16)9-18-11-14-5-8-17-11/h5,8H,1-2,6-7,9H2
InChIKeyVVDUTPIITXBGBH-UHFFFAOYSA-N
MW280.38 g/mol
LogP1.89
Rot. Bonds7

About N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide

N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide (PubChem CID 47365109) has the molecular formula C11H12N4OS2 and a molecular weight of 280.38 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
PubChem CID47365109
Molecular FormulaC11H12N4OS2
Molecular Weight280.38 g/mol
Exact Mass280.05
IUPAC NameN,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1nccs1
InChIInChI=1S/C11H12N4OS2/c12-3-1-6-15(7-2-4-13)10(16)9-18-11-14-5-8-17-11/h5,8H,1-2,6-7,9H2
InChIKeyVVDUTPIITXBGBH-UHFFFAOYSA-N
XLogP1.89
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 29377542
N,N-bis(2-cyanoethyl)-2-(1-propylimidazol-2-yl)sulfanylacetamide
CID 42988755
N,N-bis(2-cyanoethyl)-2-quinolin-8-ylsulfanylacetamide
CID 17385990
N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 134026459
4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile
CID 61218934
ethyl 2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 60658748
N-(furan-2-ylmethyl)-2-(1,3-thiazol-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 60528483
N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 87018624
N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 30422819
N,N-bis(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239859
N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 46806811
N,N-bis(2-cyanoethyl)-2-(2-methoxyphenyl)sulfanylacetamide
CID 51095132

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide (CID 47365109) is N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide is N#CCCN(CCC#N)C(=O)CSc1nccs1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
The InChIKey is VVDUTPIITXBGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS2/c12-3-1-6-15(7-2-4-13)10(16)9-18-11-14-5-8-17-11/h5,8H,1-2,6-7,9H2.
What are the key properties of N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
N,N-bis(2-cyanoethyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide has a molecular weight of 280.38 g/mol, XLogP of 1.89, 7 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-thiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 47365109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).