8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine

C14H10Cl2F3N5S — CID 136967460

IUPAC8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12
InChIInChI=1S/C14H10Cl2F3N5S/c15-7-3-8(16)5-9(4-7)25-13-22-10-11(20)21-6-24(12(10)23-13)2-1-14(17,18)19/h3-6,20H,1-2H2,(H,22,23)/b20-11-
InChIKeyCDJJTCMKDJDLCM-JAIQZWGSSA-N
MW408.24 g/mol
LogP4.65
Rot. Bonds4

About 8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine

8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine (PubChem CID 136967460) has the molecular formula C14H10Cl2F3N5S and a molecular weight of 408.24 g/mol. Its IUPAC name is 8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine.

Molecular Properties

Compound Name8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine
PubChem CID136967460
Molecular FormulaC14H10Cl2F3N5S
Molecular Weight408.24 g/mol
Exact Mass407.00
IUPAC Name8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12
InChIInChI=1S/C14H10Cl2F3N5S/c15-7-3-8(16)5-9(4-7)25-13-22-10-11(20)21-6-24(12(10)23-13)2-1-14(17,18)19/h3-6,20H,1-2H2,(H,22,23)/b20-11-
InChIKeyCDJJTCMKDJDLCM-JAIQZWGSSA-N
XLogP4.65
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine?
The IUPAC name of 8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine (CID 136967460) is 8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine.
What is the SMILES notation for 8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine?
The canonical SMILES for 8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine is [H]/N=c1\ncn(CCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12.
What is the InChIKey of 8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine?
The InChIKey is CDJJTCMKDJDLCM-JAIQZWGSSA-N. The full InChI is InChI=1S/C14H10Cl2F3N5S/c15-7-3-8(16)5-9(4-7)25-13-22-10-11(20)21-6-24(12(10)23-13)2-1-14(17,18)19/h3-6,20H,1-2H2,(H,22,23)/b20-11-.
What are the key properties of 8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine?
8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine has a molecular weight of 408.24 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dichlorophenyl)sulfanyl-3-(3,3,3-trifluoropropyl)-7H-purin-6-imine is sourced from PubChem (CID 136967460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).