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

C11H21N3O2S2 — CID 103359305

IUPAC4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCCCC(C)C
InChIInChI=1S/C11H21N3O2S2/c1-4-18(15,16)9-10(12)14-17-11(9)13-7-5-6-8(2)3/h8,13H,4-7H2,1-3H3,(H2,12,14)
InChIKeyIHLXGNJYIPHNDD-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.37
Rot. Bonds7

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

4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine (PubChem CID 103359305) has the molecular formula C11H21N3O2S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine
PubChem CID103359305
Molecular FormulaC11H21N3O2S2
Molecular Weight291.44 g/mol
Exact Mass291.11
IUPAC Name4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCCCC(C)C
InChIInChI=1S/C11H21N3O2S2/c1-4-18(15,16)9-10(12)14-17-11(9)13-7-5-6-8(2)3/h8,13H,4-7H2,1-3H3,(H2,12,14)
InChIKeyIHLXGNJYIPHNDD-UHFFFAOYSA-N
XLogP2.37
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine (CID 103359305) is 4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine is CCS(=O)(=O)c1c(N)nsc1NCCCC(C)C.
What is the InChIKey of 4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine?
The InChIKey is IHLXGNJYIPHNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S2/c1-4-18(15,16)9-10(12)14-17-11(9)13-7-5-6-8(2)3/h8,13H,4-7H2,1-3H3,(H2,12,14).
What are the key properties of 4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine?
4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine has a molecular weight of 291.44 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103359305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).