4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine

C17H11F3N4S — CID 5328408

IUPAC4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESNc1ccc2sc3c(Nc4cccc(C(F)(F)F)c4)ncnc3c2c1
InChIInChI=1S/C17H11F3N4S/c18-17(19,20)9-2-1-3-11(6-9)24-16-15-14(22-8-23-16)12-7-10(21)4-5-13(12)25-15/h1-8H,21H2,(H,22,23,24)
InChIKeyINSDTUVLNWKIRF-UHFFFAOYSA-N
MW360.36 g/mol
LogP5.19
Rot. Bonds2

About 4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine

4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (PubChem CID 5328408) has the molecular formula C17H11F3N4S and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
PubChem CID5328408
Molecular FormulaC17H11F3N4S
Molecular Weight360.36 g/mol
Exact Mass360.07
IUPAC Name4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESNc1ccc2sc3c(Nc4cccc(C(F)(F)F)c4)ncnc3c2c1
InChIInChI=1S/C17H11F3N4S/c18-17(19,20)9-2-1-3-11(6-9)24-16-15-14(22-8-23-16)12-7-10(21)4-5-13(12)25-15/h1-8H,21H2,(H,22,23,24)
InChIKeyINSDTUVLNWKIRF-UHFFFAOYSA-N
XLogP5.19
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.36
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The IUPAC name of 4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (CID 5328408) is 4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is Nc1ccc2sc3c(Nc4cccc(C(F)(F)F)c4)ncnc3c2c1.
What is the InChIKey of 4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The InChIKey is INSDTUVLNWKIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4S/c18-17(19,20)9-2-1-3-11(6-9)24-16-15-14(22-8-23-16)12-7-10(21)4-5-13(12)25-15/h1-8H,21H2,(H,22,23,24).
What are the key properties of 4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine has a molecular weight of 360.36 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 5328408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).