3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile

C16H21N3S — CID 107154266

IUPAC3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC1=NCC(CC(C)(C)C)S1
InChIInChI=1S/C16H21N3S/c1-11-5-6-12(9-17)7-14(11)19-15-18-10-13(20-15)8-16(2,3)4/h5-7,13H,8,10H2,1-4H3,(H,18,19)
InChIKeyRYXVMSNSDMTPRV-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.19
Rot. Bonds2

About 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile

3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile (PubChem CID 107154266) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile
PubChem CID107154266
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC1=NCC(CC(C)(C)C)S1
InChIInChI=1S/C16H21N3S/c1-11-5-6-12(9-17)7-14(11)19-15-18-10-13(20-15)8-16(2,3)4/h5-7,13H,8,10H2,1-4H3,(H,18,19)
InChIKeyRYXVMSNSDMTPRV-UHFFFAOYSA-N
XLogP4.19
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-3-methylphenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107154621
4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
CID 107154583
3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 114001990
N-(2,6-dichloro-3-methylphenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153718
3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile
CID 62103967
N-(5-bromo-2-chlorophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107154351
N-(2,6-dibromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107601423
3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107791793
3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107809173
N-(3,4-dimethoxyphenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153777
4-methyl-3-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
CID 106351686
N-butyl-5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153761

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile?
The IUPAC name of 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile (CID 107154266) is 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NC1=NCC(CC(C)(C)C)S1.
What is the InChIKey of 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile?
The InChIKey is RYXVMSNSDMTPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-11-5-6-12(9-17)7-14(11)19-15-18-10-13(20-15)8-16(2,3)4/h5-7,13H,8,10H2,1-4H3,(H,18,19).
What are the key properties of 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile?
3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile has a molecular weight of 287.43 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile is sourced from PubChem (CID 107154266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).