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

C11H17N3O4S3 — CID 103348847

IUPAC4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCC2CCS(=O)(=O)C2)c1S(=O)(=O)C1CC1
InChIInChI=1S/C11H17N3O4S3/c12-10-9(21(17,18)8-1-2-8)11(19-14-10)13-5-7-3-4-20(15,16)6-7/h7-8,13H,1-6H2,(H2,12,14)
InChIKeyRUUKGGCOGGTPLK-UHFFFAOYSA-N
MW351.48 g/mol
LogP0.51
Rot. Bonds5

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

4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine (PubChem CID 103348847) has the molecular formula C11H17N3O4S3 and a molecular weight of 351.48 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine
PubChem CID103348847
Molecular FormulaC11H17N3O4S3
Molecular Weight351.48 g/mol
Exact Mass351.04
IUPAC Name4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCC2CCS(=O)(=O)C2)c1S(=O)(=O)C1CC1
InChIInChI=1S/C11H17N3O4S3/c12-10-9(21(17,18)8-1-2-8)11(19-14-10)13-5-7-3-4-20(15,16)6-7/h7-8,13H,1-6H2,(H2,12,14)
InChIKeyRUUKGGCOGGTPLK-UHFFFAOYSA-N
XLogP0.51
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine (CID 103348847) is 4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine is Nc1nsc(NCC2CCS(=O)(=O)C2)c1S(=O)(=O)C1CC1.
What is the InChIKey of 4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine?
The InChIKey is RUUKGGCOGGTPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S3/c12-10-9(21(17,18)8-1-2-8)11(19-14-10)13-5-7-3-4-20(15,16)6-7/h7-8,13H,1-6H2,(H2,12,14).
What are the key properties of 4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine?
4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine has a molecular weight of 351.48 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103348847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).