(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide

C14H17N3S — CID 677768

IUPAC(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(N)=S)cc1
InChIInChI=1S/C14H17N3S/c1-3-17(4-2)13-7-5-11(6-8-13)9-12(10-15)14(16)18/h5-9H,3-4H2,1-2H3,(H2,16,18)/b12-9+
InChIKeyYOMMFFDVFZELPA-FMIVXFBMSA-N
MW259.38 g/mol
LogP2.73
Rot. Bonds5

About (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide

(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide (PubChem CID 677768) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide
PubChem CID677768
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(N)=S)cc1
InChIInChI=1S/C14H17N3S/c1-3-17(4-2)13-7-5-11(6-8-13)9-12(10-15)14(16)18/h5-9H,3-4H2,1-2H3,(H2,16,18)/b12-9+
InChIKeyYOMMFFDVFZELPA-FMIVXFBMSA-N
XLogP2.73
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(Ethyl(3-methylphenyl)amino)propanenitrile
CID 67363
p-(Dimethylamino)cinnamonitrile
CID 5374281
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
4,4'-Bis(dimethylamino)thiobenzophenone
CID 71045
4-(Dimethylamino)benzenecarbothioamide
CID 816768
N-Ethyl-p-toluidine
CID 61164
N,N-diethyl-p-toluidine
CID 69177
3-(4-(Dimethylamino)phenyl)-2-phenylacrylonitrile
CID 5377203
4-(Aminomethyl)-N,N-dimethylaniline
CID 80826
2-(4-(Dimethylamino)benzylidene)malononitrile
CID 137736
4-(Dimethylamino)benzonitrile
CID 70967
4-(Diethylamino)benzonitrile
CID 76134

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide (CID 677768) is (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide is CCN(CC)c1ccc(/C=C(\C#N)C(N)=S)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide?
The InChIKey is YOMMFFDVFZELPA-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H17N3S/c1-3-17(4-2)13-7-5-11(6-8-13)9-12(10-15)14(16)18/h5-9H,3-4H2,1-2H3,(H2,16,18)/b12-9+.
What are the key properties of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide?
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide has a molecular weight of 259.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enethioamide is sourced from PubChem (CID 677768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).