2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine

C18H17N3O2S2 — CID 122625459

IUPAC2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
SMILESCc1cccc(CS(=O)(=O)c2ccc(Sc3nccc(N)n3)cc2)c1
InChIInChI=1S/C18H17N3O2S2/c1-13-3-2-4-14(11-13)12-25(22,23)16-7-5-15(6-8-16)24-18-20-10-9-17(19)21-18/h2-11H,12H2,1H3,(H2,19,20,21)
InChIKeyHDNAILYCMCKVNE-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.49
Rot. Bonds5

About 2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine

2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine (PubChem CID 122625459) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
PubChem CID122625459
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
SMILESCc1cccc(CS(=O)(=O)c2ccc(Sc3nccc(N)n3)cc2)c1
InChIInChI=1S/C18H17N3O2S2/c1-13-3-2-4-14(11-13)12-25(22,23)16-7-5-15(6-8-16)24-18-20-10-9-17(19)21-18/h2-11H,12H2,1H3,(H2,19,20,21)
InChIKeyHDNAILYCMCKVNE-UHFFFAOYSA-N
XLogP3.49
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The IUPAC name of 2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine (CID 122625459) is 2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine is Cc1cccc(CS(=O)(=O)c2ccc(Sc3nccc(N)n3)cc2)c1.
What is the InChIKey of 2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The InChIKey is HDNAILYCMCKVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-13-3-2-4-14(11-13)12-25(22,23)16-7-5-15(6-8-16)24-18-20-10-9-17(19)21-18/h2-11H,12H2,1H3,(H2,19,20,21).
What are the key properties of 2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine has a molecular weight of 371.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine is sourced from PubChem (CID 122625459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).