4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile

C15H18ClN3S — CID 106352353

IUPAC4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile
SMILESCC(C)(C)C1CCSC(Nc2ccc(C#N)cc2Cl)=N1
InChIInChI=1S/C15H18ClN3S/c1-15(2,3)13-6-7-20-14(19-13)18-12-5-4-10(9-17)8-11(12)16/h4-5,8,13H,6-7H2,1-3H3,(H,18,19)
InChIKeyUQGNQHPZEXZKHE-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.53
Rot. Bonds1

About 4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile

4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile (PubChem CID 106352353) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is 4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile
PubChem CID106352353
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile
SMILESCC(C)(C)C1CCSC(Nc2ccc(C#N)cc2Cl)=N1
InChIInChI=1S/C15H18ClN3S/c1-15(2,3)13-6-7-20-14(19-13)18-12-5-4-10(9-17)8-11(12)16/h4-5,8,13H,6-7H2,1-3H3,(H,18,19)
InChIKeyUQGNQHPZEXZKHE-UHFFFAOYSA-N
XLogP4.53
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
CID 106351284
3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107809173
3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
CID 104849659
4-tert-butyl-N-(3-chloro-4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 106351140
4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
CID 107807374
4-methyl-3-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
CID 106351686
4-tert-butyl-N-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 106351110
4-tert-butyl-N-(2,6-dibromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 106352323
4-tert-butyl-N-(3-fluorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 106351264
N-(4-bromo-3-fluorophenyl)-4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 106351909
4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
CID 107807566
4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile
CID 63683009

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile (CID 106352353) is 4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile is CC(C)(C)C1CCSC(Nc2ccc(C#N)cc2Cl)=N1.
What is the InChIKey of 4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile?
The InChIKey is UQGNQHPZEXZKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-15(2,3)13-6-7-20-14(19-13)18-12-5-4-10(9-17)8-11(12)16/h4-5,8,13H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile?
4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile has a molecular weight of 307.85 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile is sourced from PubChem (CID 106352353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).