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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzothieno[3,2-d]pyrimidine deriv. 61
CID 5328409
Benzothieno[3,2-d]pyrimidine deriv. 63
CID 5328411
Benzothieno[3,2-d]pyrimidine deriv. 64
CID 5328412
Benzothieno[3,2-d]pyrimidine deriv. 51
CID 5328399
Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
Benzothieno[3,2-d]pyrimidine deriv. 53
CID 5328401
Benzothieno[3,2-d]pyrimidine deriv. 57
CID 5328405
Benzothieno[3,2-d]pyrimidine deriv. 71
CID 5328419
6-Phenyl-thieno[3,2-d]pyrimidin-4-ylamine
CID 11499583
11-Cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190905
N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 2823823
Benzothieno[3,2-d]pyrimidine deriv. 54
CID 5328402

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).