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

C16H12N4S — CID 5328406

IUPAC4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESNc1ccc2sc3c(Nc4ccccc4)ncnc3c2c1
InChIInChI=1S/C16H12N4S/c17-10-6-7-13-12(8-10)14-15(21-13)16(19-9-18-14)20-11-4-2-1-3-5-11/h1-9H,17H2,(H,18,19,20)
InChIKeyZRSXJSKLDBKPLV-UHFFFAOYSA-N
MW292.37 g/mol
LogP4.17
Rot. Bonds2

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

4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (PubChem CID 5328406) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
PubChem CID5328406
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESNc1ccc2sc3c(Nc4ccccc4)ncnc3c2c1
InChIInChI=1S/C16H12N4S/c17-10-6-7-13-12(8-10)14-15(21-13)16(19-9-18-14)20-11-4-2-1-3-5-11/h1-9H,17H2,(H,18,19,20)
InChIKeyZRSXJSKLDBKPLV-UHFFFAOYSA-N
XLogP4.17
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 5328409
CID 5328409
CID 5328411
CID 5328411
CID 5328412
CID 5328412
CID 695484
CID 695484
CID 5328399
CID 5328399
CID 5328400
CID 5328400
CID 5328401
CID 5328401
CID 5328405
CID 5328405
CID 5328418
CID 5328418
CID 5328419
CID 5328419
CID 11499583
CID 11499583
CID 25190906
CID 25190906

Frequently Asked Questions

What is the IUPAC name of 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The IUPAC name of 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (CID 5328406) is 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is Nc1ccc2sc3c(Nc4ccccc4)ncnc3c2c1.
What is the InChIKey of 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The InChIKey is ZRSXJSKLDBKPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c17-10-6-7-13-12(8-10)14-15(21-13)16(19-9-18-14)20-11-4-2-1-3-5-11/h1-9H,17H2,(H,18,19,20).
What are the key properties of 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine has a molecular weight of 292.37 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 5328406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).