5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine

C7H13N3O2S3 — CID 103381226

IUPAC5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine
SMILESCSCCNc1snc(N)c1S(C)(=O)=O
InChIInChI=1S/C7H13N3O2S3/c1-13-4-3-9-7-5(15(2,11)12)6(8)10-14-7/h9H,3-4H2,1-2H3,(H2,8,10)
InChIKeyQPKMZYJHFFNRHL-UHFFFAOYSA-N
MW267.40 g/mol
LogP0.90
Rot. Bonds5

About 5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine

5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine (PubChem CID 103381226) has the molecular formula C7H13N3O2S3 and a molecular weight of 267.40 g/mol. Its IUPAC name is 5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine
PubChem CID103381226
Molecular FormulaC7H13N3O2S3
Molecular Weight267.40 g/mol
Exact Mass267.02
IUPAC Name5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine
SMILESCSCCNc1snc(N)c1S(C)(=O)=O
InChIInChI=1S/C7H13N3O2S3/c1-13-4-3-9-7-5(15(2,11)12)6(8)10-14-7/h9H,3-4H2,1-2H3,(H2,8,10)
InChIKeyQPKMZYJHFFNRHL-UHFFFAOYSA-N
XLogP0.90
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine (CID 103381226) is 5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine is CSCCNc1snc(N)c1S(C)(=O)=O.
What is the InChIKey of 5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine?
The InChIKey is QPKMZYJHFFNRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S3/c1-13-4-3-9-7-5(15(2,11)12)6(8)10-14-7/h9H,3-4H2,1-2H3,(H2,8,10).
What are the key properties of 5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine?
5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine has a molecular weight of 267.40 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-methylsulfanylethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103381226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).