3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile

C15H18BrN3S — CID 106285807

IUPAC3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCCC(CC)C1CN=C(Nc2ccc(C#N)cc2Br)S1
InChIInChI=1S/C15H18BrN3S/c1-3-11(4-2)14-9-18-15(20-14)19-13-6-5-10(8-17)7-12(13)16/h5-7,11,14H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyALSOYBHZCPEOKL-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.64
Rot. Bonds4

About 3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile

3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 106285807) has the molecular formula C15H18BrN3S and a molecular weight of 352.30 g/mol. Its IUPAC name is 3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID106285807
Molecular FormulaC15H18BrN3S
Molecular Weight352.30 g/mol
Exact Mass351.04
IUPAC Name3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCCC(CC)C1CN=C(Nc2ccc(C#N)cc2Br)S1
InChIInChI=1S/C15H18BrN3S/c1-3-11(4-2)14-9-18-15(20-14)19-13-6-5-10(8-17)7-12(13)16/h5-7,11,14H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyALSOYBHZCPEOKL-UHFFFAOYSA-N
XLogP4.64
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107791793
3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 114001990
3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107791789
N-(4-bromo-5-fluoro-2-methylphenyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106285684
N-(3-bromo-4-methylphenyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106285273
N-(2-bromo-4,6-dimethylphenyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106285478
N-(3-bromo-4-methoxyphenyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106285384
N-(4-methyl-3-pyridinyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106285270
N-(2,3-dichlorophenyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106284902
N-(3,4-dimethylphenyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106284901
3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107809173
N-(4-iodophenyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106284701

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (CID 106285807) is 3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is CCC(CC)C1CN=C(Nc2ccc(C#N)cc2Br)S1.
What is the InChIKey of 3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is ALSOYBHZCPEOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3S/c1-3-11(4-2)14-9-18-15(20-14)19-13-6-5-10(8-17)7-12(13)16/h5-7,11,14H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 352.30 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 106285807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).