2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile

C15H19N3S — CID 107154281

IUPAC2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile
SMILESCC(C)CC1CN=C(Nc2ccc(CC#N)cc2)S1
InChIInChI=1S/C15H19N3S/c1-11(2)9-14-10-17-15(19-14)18-13-5-3-12(4-6-13)7-8-16/h3-6,11,14H,7,9-10H2,1-2H3,(H,17,18)
InChIKeyMCIKSFWIRFDVSA-UHFFFAOYSA-N
MW273.41 g/mol
LogP3.68
Rot. Bonds4

About 2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile

2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile (PubChem CID 107154281) has the molecular formula C15H19N3S and a molecular weight of 273.41 g/mol. Its IUPAC name is 2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile
PubChem CID107154281
Molecular FormulaC15H19N3S
Molecular Weight273.41 g/mol
Exact Mass273.13
IUPAC Name2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile
SMILESCC(C)CC1CN=C(Nc2ccc(CC#N)cc2)S1
InChIInChI=1S/C15H19N3S/c1-11(2)9-14-10-17-15(19-14)18-13-5-3-12(4-6-13)7-8-16/h3-6,11,14H,7,9-10H2,1-2H3,(H,17,18)
InChIKeyMCIKSFWIRFDVSA-UHFFFAOYSA-N
XLogP3.68
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile (CID 107154281) is 2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile is CC(C)CC1CN=C(Nc2ccc(CC#N)cc2)S1.
What is the InChIKey of 2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile?
The InChIKey is MCIKSFWIRFDVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-11(2)9-14-10-17-15(19-14)18-13-5-3-12(4-6-13)7-8-16/h3-6,11,14H,7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile?
2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile has a molecular weight of 273.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 107154281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).