2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine

C16H16N4O2S3 — CID 122625327

IUPAC2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
SMILESCC(C)(c1nccs1)S(=O)(=O)c1ccc(Sc2nccc(N)n2)cc1
InChIInChI=1S/C16H16N4O2S3/c1-16(2,14-18-9-10-23-14)25(21,22)12-5-3-11(4-6-12)24-15-19-8-7-13(17)20-15/h3-10H,1-2H3,(H2,17,19,20)
InChIKeyVTXVXNSFYLUTCC-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.38
Rot. Bonds5

About 2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine

2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine (PubChem CID 122625327) has the molecular formula C16H16N4O2S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
PubChem CID122625327
Molecular FormulaC16H16N4O2S3
Molecular Weight392.53 g/mol
Exact Mass392.04
IUPAC Name2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
SMILESCC(C)(c1nccs1)S(=O)(=O)c1ccc(Sc2nccc(N)n2)cc1
InChIInChI=1S/C16H16N4O2S3/c1-16(2,14-18-9-10-23-14)25(21,22)12-5-3-11(4-6-12)24-15-19-8-7-13(17)20-15/h3-10H,1-2H3,(H2,17,19,20)
InChIKeyVTXVXNSFYLUTCC-UHFFFAOYSA-N
XLogP3.38
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The IUPAC name of 2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine (CID 122625327) is 2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine is CC(C)(c1nccs1)S(=O)(=O)c1ccc(Sc2nccc(N)n2)cc1.
What is the InChIKey of 2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The InChIKey is VTXVXNSFYLUTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S3/c1-16(2,14-18-9-10-23-14)25(21,22)12-5-3-11(4-6-12)24-15-19-8-7-13(17)20-15/h3-10H,1-2H3,(H2,17,19,20).
What are the key properties of 2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine has a molecular weight of 392.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-thiazol-2-yl)propan-2-ylsulfonyl]phenyl]sulfanylpyrimidin-4-amine is sourced from PubChem (CID 122625327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).