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

C12H21N3O2S2 — CID 103348853

IUPAC4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine
SMILESCC(C)CCCNc1snc(N)c1S(=O)(=O)C1CC1
InChIInChI=1S/C12H21N3O2S2/c1-8(2)4-3-7-14-12-10(11(13)15-18-12)19(16,17)9-5-6-9/h8-9,14H,3-7H2,1-2H3,(H2,13,15)
InChIKeyMHOIPMMNYUADFA-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.51
Rot. Bonds7

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

4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine (PubChem CID 103348853) has the molecular formula C12H21N3O2S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine
PubChem CID103348853
Molecular FormulaC12H21N3O2S2
Molecular Weight303.45 g/mol
Exact Mass303.11
IUPAC Name4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine
SMILESCC(C)CCCNc1snc(N)c1S(=O)(=O)C1CC1
InChIInChI=1S/C12H21N3O2S2/c1-8(2)4-3-7-14-12-10(11(13)15-18-12)19(16,17)9-5-6-9/h8-9,14H,3-7H2,1-2H3,(H2,13,15)
InChIKeyMHOIPMMNYUADFA-UHFFFAOYSA-N
XLogP2.51
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.51
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-(4-methylpentyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine (CID 103348853) is 4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine is CC(C)CCCNc1snc(N)c1S(=O)(=O)C1CC1.
What is the InChIKey of 4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine?
The InChIKey is MHOIPMMNYUADFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S2/c1-8(2)4-3-7-14-12-10(11(13)15-18-12)19(16,17)9-5-6-9/h8-9,14H,3-7H2,1-2H3,(H2,13,15).
What are the key properties of 4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine?
4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine has a molecular weight of 303.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103348853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).