5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine

C9H15N3O2S2 — CID 103365459

IUPAC5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
SMILESC=CCCNc1snc(N)c1S(=O)(=O)CC
InChIInChI=1S/C9H15N3O2S2/c1-3-5-6-11-9-7(8(10)12-15-9)16(13,14)4-2/h3,11H,1,4-6H2,2H3,(H2,10,12)
InChIKeyKPGVRKCHLOIKNO-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.51
Rot. Bonds6

About 5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine

5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine (PubChem CID 103365459) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
PubChem CID103365459
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC Name5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
SMILESC=CCCNc1snc(N)c1S(=O)(=O)CC
InChIInChI=1S/C9H15N3O2S2/c1-3-5-6-11-9-7(8(10)12-15-9)16(13,14)4-2/h3,11H,1,4-6H2,2H3,(H2,10,12)
InChIKeyKPGVRKCHLOIKNO-UHFFFAOYSA-N
XLogP1.51
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine (CID 103365459) is 5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine is C=CCCNc1snc(N)c1S(=O)(=O)CC.
What is the InChIKey of 5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
The InChIKey is KPGVRKCHLOIKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-3-5-6-11-9-7(8(10)12-15-9)16(13,14)4-2/h3,11H,1,4-6H2,2H3,(H2,10,12).
What are the key properties of 5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine has a molecular weight of 261.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103365459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).