4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile

C13H12N2O2S — CID 130429938

IUPAC4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile
SMILESN#Cc1ccc(C(=O)C(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H12N2O2S/c14-9-10-1-3-11(4-2-10)12(16)13(18)15-5-7-17-8-6-15/h1-4H,5-8H2
InChIKeyHFBOUBZBBRCSCT-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.40
Rot. Bonds2

About 4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile

4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile (PubChem CID 130429938) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile.

Molecular Properties

Compound Name4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile
PubChem CID130429938
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile
SMILESN#Cc1ccc(C(=O)C(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H12N2O2S/c14-9-10-1-3-11(4-2-10)12(16)13(18)15-5-7-17-8-6-15/h1-4H,5-8H2
InChIKeyHFBOUBZBBRCSCT-UHFFFAOYSA-N
XLogP1.40
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-yl-1-(4-phenylphenyl)-2-sulfanylideneethanone
CID 130430007
N-(4-cyanophenyl)morpholine-4-carboxamide
CID 4984315
4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile
CID 110200973
4-cyano-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]benzamide
CID 30380859
4-[4-(morpholin-4-ylmethyl)benzoyl]benzonitrile
CID 24724224
4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile
CID 62973437
2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
CID 130429937
4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
CID 128980853
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile
CID 56796714
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
CID 56879370

Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile?
The IUPAC name of 4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile (CID 130429938) is 4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile.
What is the SMILES notation for 4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile?
The canonical SMILES for 4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile is N#Cc1ccc(C(=O)C(=S)N2CCOCC2)cc1.
What is the InChIKey of 4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile?
The InChIKey is HFBOUBZBBRCSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c14-9-10-1-3-11(4-2-10)12(16)13(18)15-5-7-17-8-6-15/h1-4H,5-8H2.
What are the key properties of 4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile?
4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile has a molecular weight of 260.32 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-yl-2-sulfanylideneacetyl)benzonitrile is sourced from PubChem (CID 130429938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).