(Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile

C16H17N3S — CID 24587653

IUPAC(Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)c1csc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H17N3S/c1-10(2)12-4-6-13(7-5-12)16-19-15(9-20-16)14(8-17)11(3)18/h4-7,9-10H,18H2,1-3H3/b14-11+
InChIKeyGIYYBQMWGSOYQR-SDNWHVSQSA-N
MW283.40 g/mol
LogP4.15
Rot. Bonds3

About (Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile

(Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile (PubChem CID 24587653) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is (Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
PubChem CID24587653
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name(Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)c1csc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H17N3S/c1-10(2)12-4-6-13(7-5-12)16-19-15(9-20-16)14(8-17)11(3)18/h4-7,9-10H,18H2,1-3H3/b14-11+
InChIKeyGIYYBQMWGSOYQR-SDNWHVSQSA-N
XLogP4.15
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 24573384
(Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 24587673
3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 23734731
N,N-bis(2-hydroxyethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71908641
N-methylsulfonyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 146154242
N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 31861373
ethyl N-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]carbamate
CID 36759343
cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 7804997
1-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890237
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697
N,N-bis(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 55555192
(3-aminopyrrolidin-1-yl)-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone
CID 75513720

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile (CID 24587653) is (Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile is C/C(N)=C(/C#N)c1csc(-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of (Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The InChIKey is GIYYBQMWGSOYQR-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H17N3S/c1-10(2)12-4-6-13(7-5-12)16-19-15(9-20-16)14(8-17)11(3)18/h4-7,9-10H,18H2,1-3H3/b14-11+.
What are the key properties of (Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
(Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile has a molecular weight of 283.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile is sourced from PubChem (CID 24587653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).