6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine

C13H11N5S2 — CID 19147565

IUPAC6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2nccs2)ncnc1Sc1ccccc1
InChIInChI=1S/C13H11N5S2/c14-10-11(18-13-15-6-7-19-13)16-8-17-12(10)20-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16,17,18)
InChIKeyXYSXXCDMQAHAPC-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.41
Rot. Bonds4

About 6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine

6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine (PubChem CID 19147565) has the molecular formula C13H11N5S2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine
PubChem CID19147565
Molecular FormulaC13H11N5S2
Molecular Weight301.40 g/mol
Exact Mass301.05
IUPAC Name6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2nccs2)ncnc1Sc1ccccc1
InChIInChI=1S/C13H11N5S2/c14-10-11(18-13-15-6-7-19-13)16-8-17-12(10)20-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16,17,18)
InChIKeyXYSXXCDMQAHAPC-UHFFFAOYSA-N
XLogP3.41
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine?
The IUPAC name of 6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine (CID 19147565) is 6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine is Nc1c(Nc2nccs2)ncnc1Sc1ccccc1.
What is the InChIKey of 6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine?
The InChIKey is XYSXXCDMQAHAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5S2/c14-10-11(18-13-15-6-7-19-13)16-8-17-12(10)20-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16,17,18).
What are the key properties of 6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine?
6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine has a molecular weight of 301.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylsulfanyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19147565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).