N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide

C14H15N3O2S — CID 47262904

IUPACN,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1ccc(O)cc1
InChIInChI=1S/C14H15N3O2S/c15-7-1-9-17(10-2-8-16)14(19)11-20-13-5-3-12(18)4-6-13/h3-6,18H,1-2,9-11H2
InChIKeyLBQCKJTVPONEGK-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.14
Rot. Bonds7

About N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide

N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide (PubChem CID 47262904) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide
PubChem CID47262904
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1ccc(O)cc1
InChIInChI=1S/C14H15N3O2S/c15-7-1-9-17(10-2-8-16)14(19)11-20-13-5-3-12(18)4-6-13/h3-6,18H,1-2,9-11H2
InChIKeyLBQCKJTVPONEGK-UHFFFAOYSA-N
XLogP2.14
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide (CID 47262904) is N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide is N#CCCN(CCC#N)C(=O)CSc1ccc(O)cc1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide?
The InChIKey is LBQCKJTVPONEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c15-7-1-9-17(10-2-8-16)14(19)11-20-13-5-3-12(18)4-6-13/h3-6,18H,1-2,9-11H2.
What are the key properties of N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide?
N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide has a molecular weight of 289.36 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-(4-hydroxyphenyl)sulfanylacetamide is sourced from PubChem (CID 47262904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).