3-[4-(dimethylamino)phenyl]prop-2-enethioamide

C11H14N2S — CID 71356638

IUPAC3-[4-(dimethylamino)phenyl]prop-2-enethioamide
SMILESCN(C)c1ccc(C=CC(N)=S)cc1
InChIInChI=1S/C11H14N2S/c1-13(2)10-6-3-9(4-7-10)5-8-11(12)14/h3-8H,1-2H3,(H2,12,14)
InChIKeyOGJTWKZLCXFDQV-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.05
Rot. Bonds3

About 3-[4-(dimethylamino)phenyl]prop-2-enethioamide

3-[4-(dimethylamino)phenyl]prop-2-enethioamide (PubChem CID 71356638) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]prop-2-enethioamide
PubChem CID71356638
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name3-[4-(dimethylamino)phenyl]prop-2-enethioamide
SMILESCN(C)c1ccc(C=CC(N)=S)cc1
InChIInChI=1S/C11H14N2S/c1-13(2)10-6-3-9(4-7-10)5-8-11(12)14/h3-8H,1-2H3,(H2,12,14)
InChIKeyOGJTWKZLCXFDQV-UHFFFAOYSA-N
XLogP2.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
3-(4-hydroxyphenyl)prop-2-enethioamide
CID 136649174
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium)
CID 53298430
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
1-cyclohexyl-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54338045
4-[(1E,3E,5Z)-3,4-dimethylocta-1,3,5,7-tetraenyl]-N,N-dimethylaniline
CID 143577909
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716
[(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid
CID 81222717
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]prop-2-enethioamide?
The IUPAC name of 3-[4-(dimethylamino)phenyl]prop-2-enethioamide (CID 71356638) is 3-[4-(dimethylamino)phenyl]prop-2-enethioamide.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]prop-2-enethioamide?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]prop-2-enethioamide is CN(C)c1ccc(C=CC(N)=S)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]prop-2-enethioamide?
The InChIKey is OGJTWKZLCXFDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-13(2)10-6-3-9(4-7-10)5-8-11(12)14/h3-8H,1-2H3,(H2,12,14).
What are the key properties of 3-[4-(dimethylamino)phenyl]prop-2-enethioamide?
3-[4-(dimethylamino)phenyl]prop-2-enethioamide has a molecular weight of 206.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]prop-2-enethioamide is sourced from PubChem (CID 71356638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).