3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine

C15H22N4O2S — CID 174427704

IUPAC3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine
SMILESCCCCCCN(C)C1=NS(=O)(=O)N=C1Nc1ccccc1
InChIInChI=1S/C15H22N4O2S/c1-3-4-5-9-12-19(2)15-14(17-22(20,21)18-15)16-13-10-7-6-8-11-13/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,16,17)
InChIKeyOGXGUWXYIKRFMF-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.67
Rot. Bonds6

About 3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine

3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine (PubChem CID 174427704) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine
PubChem CID174427704
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine
SMILESCCCCCCN(C)C1=NS(=O)(=O)N=C1Nc1ccccc1
InChIInChI=1S/C15H22N4O2S/c1-3-4-5-9-12-19(2)15-14(17-22(20,21)18-15)16-13-10-7-6-8-11-13/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,16,17)
InChIKeyOGXGUWXYIKRFMF-UHFFFAOYSA-N
XLogP2.67
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine (CID 174427704) is 3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine is CCCCCCN(C)C1=NS(=O)(=O)N=C1Nc1ccccc1.
What is the InChIKey of 3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is OGXGUWXYIKRFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-3-4-5-9-12-19(2)15-14(17-22(20,21)18-15)16-13-10-7-6-8-11-13/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,16,17).
What are the key properties of 3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine?
3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 322.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-hexyl-3-N-methyl-1,1-dioxo-4-N-phenyl-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 174427704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).