N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine

C14H12F2N4S2 — CID 133474775

IUPACN-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
SMILESCSc1nc2ncnc(NCc3ccc(C(F)F)cc3)c2s1
InChIInChI=1S/C14H12F2N4S2/c1-21-14-20-13-10(22-14)12(18-7-19-13)17-6-8-2-4-9(5-3-8)11(15)16/h2-5,7,11H,6H2,1H3,(H,17,18,19)
InChIKeySUJDOQNDEBCEFE-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.36
Rot. Bonds5

About N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine

N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine (PubChem CID 133474775) has the molecular formula C14H12F2N4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
PubChem CID133474775
Molecular FormulaC14H12F2N4S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC NameN-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
SMILESCSc1nc2ncnc(NCc3ccc(C(F)F)cc3)c2s1
InChIInChI=1S/C14H12F2N4S2/c1-21-14-20-13-10(22-14)12(18-7-19-13)17-6-8-2-4-9(5-3-8)11(15)16/h2-5,7,11H,6H2,1H3,(H,17,18,19)
InChIKeySUJDOQNDEBCEFE-UHFFFAOYSA-N
XLogP4.36
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 166238015
N-(2-methylpropyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 156900793
2-methylsulfanyl-N-(2-methylsulfanylethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133391775
4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol
CID 133428928
N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 75443178
N-[(2-cyclobutyloxyphenyl)methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133308798
N-[[4-(difluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 133474798
N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133291768
(2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid
CID 122049448
2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide
CID 133326859
2-methylsulfanyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133327049
2-methylsulfanyl-N-(4-methylsulfonylbutan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133386861

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine (CID 133474775) is N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine is CSc1nc2ncnc(NCc3ccc(C(F)F)cc3)c2s1.
What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is SUJDOQNDEBCEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4S2/c1-21-14-20-13-10(22-14)12(18-7-19-13)17-6-8-2-4-9(5-3-8)11(15)16/h2-5,7,11H,6H2,1H3,(H,17,18,19).
What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 338.41 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 133474775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).