(2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile

C12H10Cl2N2OS — CID 22302089

IUPAC(2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(/N)SCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H10Cl2N2OS/c1-7(17)8(5-15)12(16)18-6-9-10(13)3-2-4-11(9)14/h2-4H,6,16H2,1H3/b12-8-
InChIKeyQNSUKTQZMBBIOW-WQLSENKSSA-N
MW301.20 g/mol
LogP3.51
Rot. Bonds4

About (2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile

(2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile (PubChem CID 22302089) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is (2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile
PubChem CID22302089
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name(2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(/N)SCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H10Cl2N2OS/c1-7(17)8(5-15)12(16)18-6-9-10(13)3-2-4-11(9)14/h2-4H,6,16H2,1H3/b12-8-
InChIKeyQNSUKTQZMBBIOW-WQLSENKSSA-N
XLogP3.51
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide
CID 3621099
(2Z)-2-[amino-(2-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988769
(E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide
CID 20849747
[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]azanium
CID 3733113
S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate
CID 12816884
(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988554
2-[(2,6-dichlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
CID 5208796
(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
CID 2777066
2-[(2,6-dichlorophenyl)methylsulfanyl-(2-fluoroanilino)methylidene]propanedinitrile
CID 5120065
(2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate
CID 8776217
ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
CID 3462065
[2-(acetamidooxymethyl)-3-chlorophenyl] cyanate
CID 144635565

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile (CID 22302089) is (2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C(/N)SCc1c(Cl)cccc1Cl.
What is the InChIKey of (2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile?
The InChIKey is QNSUKTQZMBBIOW-WQLSENKSSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c1-7(17)8(5-15)12(16)18-6-9-10(13)3-2-4-11(9)14/h2-4H,6,16H2,1H3/b12-8-.
What are the key properties of (2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile?
(2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile has a molecular weight of 301.20 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 22302089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).