4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine

C13H23N3O2S2 — CID 103348897

IUPAC4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine
SMILESCCCCCC(C)Nc1snc(N)c1S(=O)(=O)C1CC1
InChIInChI=1S/C13H23N3O2S2/c1-3-4-5-6-9(2)15-13-11(12(14)16-19-13)20(17,18)10-7-8-10/h9-10,15H,3-8H2,1-2H3,(H2,14,16)
InChIKeyWKRAVTFPSHTUQE-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.04
Rot. Bonds8

About 4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine

4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine (PubChem CID 103348897) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine
PubChem CID103348897
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine
SMILESCCCCCC(C)Nc1snc(N)c1S(=O)(=O)C1CC1
InChIInChI=1S/C13H23N3O2S2/c1-3-4-5-6-9(2)15-13-11(12(14)16-19-13)20(17,18)10-7-8-10/h9-10,15H,3-8H2,1-2H3,(H2,14,16)
InChIKeyWKRAVTFPSHTUQE-UHFFFAOYSA-N
XLogP3.04
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.04
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-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine (CID 103348897) is 4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine is CCCCCC(C)Nc1snc(N)c1S(=O)(=O)C1CC1.
What is the InChIKey of 4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine?
The InChIKey is WKRAVTFPSHTUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-3-4-5-6-9(2)15-13-11(12(14)16-19-13)20(17,18)10-7-8-10/h9-10,15H,3-8H2,1-2H3,(H2,14,16).
What are the key properties of 4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine?
4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine has a molecular weight of 317.48 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-5-N-heptan-2-yl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103348897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).