4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione

C13H16ClN5S — CID 57278726

IUPAC4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione
SMILESCC(C)(C)Nc1ncn(Cc2ncccc2Cl)c(=S)n1
InChIInChI=1S/C13H16ClN5S/c1-13(2,3)18-11-16-8-19(12(20)17-11)7-10-9(14)5-4-6-15-10/h4-6,8H,7H2,1-3H3,(H,17,18,20)
InChIKeyYXGJJRZBQZYEQY-UHFFFAOYSA-N
MW309.83 g/mol
LogP3.31
Rot. Bonds3

About 4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione

4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione (PubChem CID 57278726) has the molecular formula C13H16ClN5S and a molecular weight of 309.83 g/mol. Its IUPAC name is 4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione.

Molecular Properties

Compound Name4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione
PubChem CID57278726
Molecular FormulaC13H16ClN5S
Molecular Weight309.83 g/mol
Exact Mass309.08
IUPAC Name4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione
SMILESCC(C)(C)Nc1ncn(Cc2ncccc2Cl)c(=S)n1
InChIInChI=1S/C13H16ClN5S/c1-13(2,3)18-11-16-8-19(12(20)17-11)7-10-9(14)5-4-6-15-10/h4-6,8H,7H2,1-3H3,(H,17,18,20)
InChIKeyYXGJJRZBQZYEQY-UHFFFAOYSA-N
XLogP3.31
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.83
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one
CID 57254422
1-(3-chloro-2-pyridinyl)-2-methylpropan-2-ol
CID 90923258
2-N-tert-butyl-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891673
9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine
CID 163553165
2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
CID 140702047
4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine
CID 123283702
4-(butylamino)-1-[(3-methyl-2-pyridinyl)methyl]-1,3,5-triazin-2-one
CID 57063722
N-[[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyridin-2-amine
CID 131963797
2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine
CID 58157408
(3-chloro-2-pyridinyl)methanamine;hydrochloride
CID 86346205
2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol
CID 54181073
N-tert-butyl-3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-amine
CID 103445283

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione?
The IUPAC name of 4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione (CID 57278726) is 4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione.
What is the SMILES notation for 4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione?
The canonical SMILES for 4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione is CC(C)(C)Nc1ncn(Cc2ncccc2Cl)c(=S)n1.
What is the InChIKey of 4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione?
The InChIKey is YXGJJRZBQZYEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5S/c1-13(2,3)18-11-16-8-19(12(20)17-11)7-10-9(14)5-4-6-15-10/h4-6,8H,7H2,1-3H3,(H,17,18,20).
What are the key properties of 4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione?
4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione has a molecular weight of 309.83 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione is sourced from PubChem (CID 57278726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).