4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile

C16H16N4S — CID 107792605

IUPAC4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1nc(N)sc1Cc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H16N4S/c1-16(2,3)14-13(21-15(19)20-14)7-10-4-5-11(8-17)12(6-10)9-18/h4-6H,7H2,1-3H3,(H2,19,20)
InChIKeyBLWNUERWTPLVGT-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.36
Rot. Bonds2

About 4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile

4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile (PubChem CID 107792605) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile
PubChem CID107792605
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1nc(N)sc1Cc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H16N4S/c1-16(2,3)14-13(21-15(19)20-14)7-10-4-5-11(8-17)12(6-10)9-18/h4-6H,7H2,1-3H3,(H2,19,20)
InChIKeyBLWNUERWTPLVGT-UHFFFAOYSA-N
XLogP3.36
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile (CID 107792605) is 4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile is CC(C)(C)c1nc(N)sc1Cc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile?
The InChIKey is BLWNUERWTPLVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-16(2,3)14-13(21-15(19)20-14)7-10-4-5-11(8-17)12(6-10)9-18/h4-6H,7H2,1-3H3,(H2,19,20).
What are the key properties of 4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile?
4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile has a molecular weight of 296.40 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-tert-butyl-1,3-thiazol-5-yl)methyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107792605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).