5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine

C11H19N3O3S2 — CID 106412790

IUPAC5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
SMILESC=CCCOCCNc1snc(N)c1S(=O)(=O)CC
InChIInChI=1S/C11H19N3O3S2/c1-3-5-7-17-8-6-13-11-9(10(12)14-18-11)19(15,16)4-2/h3,13H,1,4-8H2,2H3,(H2,12,14)
InChIKeyKTKDXXRXGQZEBP-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.52
Rot. Bonds9

About 5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine

5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine (PubChem CID 106412790) has the molecular formula C11H19N3O3S2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
PubChem CID106412790
Molecular FormulaC11H19N3O3S2
Molecular Weight305.43 g/mol
Exact Mass305.09
IUPAC Name5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
SMILESC=CCCOCCNc1snc(N)c1S(=O)(=O)CC
InChIInChI=1S/C11H19N3O3S2/c1-3-5-7-17-8-6-13-11-9(10(12)14-18-11)19(15,16)4-2/h3,13H,1,4-8H2,2H3,(H2,12,14)
InChIKeyKTKDXXRXGQZEBP-UHFFFAOYSA-N
XLogP1.52
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-N-but-3-enyl-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103365459
4-ethylsulfonyl-5-N-[4-(2-methoxyethoxy)butyl]-1,2-thiazole-3,5-diamine
CID 103365343
3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile
CID 106412796
4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103363369
5-N-(3-cyclopropylpropyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103365719
5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103359429
4-ethylsulfonyl-5-N-[(4-methylcyclohexyl)methyl]-1,2-thiazole-3,5-diamine
CID 103361172
N-[2-[(3-amino-4-propylsulfonyl-1,2-thiazol-5-yl)amino]ethyl]acetamide
CID 103364028
4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine
CID 103363537
5-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
CID 103361069
4-ethylsulfonyl-5-N-(4-methoxybutan-2-yl)-1,2-thiazole-3,5-diamine
CID 103359730
4-ethylsulfonyl-5-N-[(3-methoxyoxolan-3-yl)methyl]-1,2-thiazole-3,5-diamine
CID 103365449

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine (CID 106412790) is 5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine is C=CCCOCCNc1snc(N)c1S(=O)(=O)CC.
What is the InChIKey of 5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
The InChIKey is KTKDXXRXGQZEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S2/c1-3-5-7-17-8-6-13-11-9(10(12)14-18-11)19(15,16)4-2/h3,13H,1,4-8H2,2H3,(H2,12,14).
What are the key properties of 5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine has a molecular weight of 305.43 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 106412790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).