(Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile

C14H16N2S — CID 143233878

IUPAC(Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile
SMILESC/C(C#N)=C/c1ccc(N2CCSCC2)cc1
InChIInChI=1S/C14H16N2S/c1-12(11-15)10-13-2-4-14(5-3-13)16-6-8-17-9-7-16/h2-5,10H,6-9H2,1H3/b12-10-
InChIKeyCWPPYHDVDKNVMH-BENRWUELSA-N
MW244.36 g/mol
LogP3.17
Rot. Bonds2

About (Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile

(Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile (PubChem CID 143233878) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is (Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile
PubChem CID143233878
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name(Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile
SMILESC/C(C#N)=C/c1ccc(N2CCSCC2)cc1
InChIInChI=1S/C14H16N2S/c1-12(11-15)10-13-2-4-14(5-3-13)16-6-8-17-9-7-16/h2-5,10H,6-9H2,1H3/b12-10-
InChIKeyCWPPYHDVDKNVMH-BENRWUELSA-N
XLogP3.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
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'}

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Related Compounds

(Z)-3-[4-[(Z)-2-cyanoprop-1-enyl]phenyl]-2-methylprop-2-enenitrile
CID 70973413
2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
CID 168544907
(Z)-3-(4-hydroxyphenyl)-2-methylprop-2-enenitrile
CID 131354585
2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610117
3-(4-fluorophenyl)-2-methylprop-2-enenitrile
CID 4610546
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
(4-thiomorpholin-4-ylphenyl)methanol
CID 20684072
(Z)-3-(4-hydroxy-3-methylphenyl)-2-methylprop-2-enenitrile
CID 89222772
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine
CID 170180536

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile (CID 143233878) is (Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile is C/C(C#N)=C/c1ccc(N2CCSCC2)cc1.
What is the InChIKey of (Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile?
The InChIKey is CWPPYHDVDKNVMH-BENRWUELSA-N. The full InChI is InChI=1S/C14H16N2S/c1-12(11-15)10-13-2-4-14(5-3-13)16-6-8-17-9-7-16/h2-5,10H,6-9H2,1H3/b12-10-.
What are the key properties of (Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile?
(Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile has a molecular weight of 244.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 143233878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).