3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine

C10H11N3O2S2 — CID 16637461

IUPAC3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(CS(=O)(=O)c2nsc(N)n2)cc1
InChIInChI=1S/C10H11N3O2S2/c1-7-2-4-8(5-3-7)6-17(14,15)10-12-9(11)16-13-10/h2-5H,6H2,1H3,(H2,11,12,13)
InChIKeyLNPKVNZXFYBUKH-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.40
Rot. Bonds3

About 3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine

3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine (PubChem CID 16637461) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine
PubChem CID16637461
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Name3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(CS(=O)(=O)c2nsc(N)n2)cc1
InChIInChI=1S/C10H11N3O2S2/c1-7-2-4-8(5-3-7)6-17(14,15)10-12-9(11)16-13-10/h2-5H,6H2,1H3,(H2,11,12,13)
InChIKeyLNPKVNZXFYBUKH-UHFFFAOYSA-N
XLogP1.40
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine (CID 16637461) is 3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine is Cc1ccc(CS(=O)(=O)c2nsc(N)n2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is LNPKVNZXFYBUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c1-7-2-4-8(5-3-7)6-17(14,15)10-12-9(11)16-13-10/h2-5H,6H2,1H3,(H2,11,12,13).
What are the key properties of 3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine?
3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 269.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 16637461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).