4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine

C11H19N3O2S3 — CID 103364732

IUPAC4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCC1(C)CCCS1
InChIInChI=1S/C11H19N3O2S3/c1-3-19(15,16)8-9(12)14-18-10(8)13-7-11(2)5-4-6-17-11/h13H,3-7H2,1-2H3,(H2,12,14)
InChIKeyDEWBYAZPFUNJEZ-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.22
Rot. Bonds5

About 4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine

4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine (PubChem CID 103364732) has the molecular formula C11H19N3O2S3 and a molecular weight of 321.49 g/mol. Its IUPAC name is 4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine
PubChem CID103364732
Molecular FormulaC11H19N3O2S3
Molecular Weight321.49 g/mol
Exact Mass321.06
IUPAC Name4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCC1(C)CCCS1
InChIInChI=1S/C11H19N3O2S3/c1-3-19(15,16)8-9(12)14-18-10(8)13-7-11(2)5-4-6-17-11/h13H,3-7H2,1-2H3,(H2,12,14)
InChIKeyDEWBYAZPFUNJEZ-UHFFFAOYSA-N
XLogP2.22
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine (CID 103364732) is 4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine is CCS(=O)(=O)c1c(N)nsc1NCC1(C)CCCS1.
What is the InChIKey of 4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine?
The InChIKey is DEWBYAZPFUNJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S3/c1-3-19(15,16)8-9(12)14-18-10(8)13-7-11(2)5-4-6-17-11/h13H,3-7H2,1-2H3,(H2,12,14).
What are the key properties of 4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine?
4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine has a molecular weight of 321.49 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).