6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione

C14H24N4S — CID 79300449

IUPAC6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCCC(C)n1c(=S)[nH]c2c(CCC)nn(C)c21
InChIInChI=1S/C14H24N4S/c1-5-7-9-10(3)18-13-12(15-14(18)19)11(8-6-2)16-17(13)4/h10H,5-9H2,1-4H3,(H,15,19)
InChIKeyPFEBMHUGNPUUOX-UHFFFAOYSA-N
MW280.44 g/mol
LogP4.14
Rot. Bonds6

About 6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79300449) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79300449
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCCC(C)n1c(=S)[nH]c2c(CCC)nn(C)c21
InChIInChI=1S/C14H24N4S/c1-5-7-9-10(3)18-13-12(15-14(18)19)11(8-6-2)16-17(13)4/h10H,5-9H2,1-4H3,(H,15,19)
InChIKeyPFEBMHUGNPUUOX-UHFFFAOYSA-N
XLogP4.14
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79300449) is 6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCCC(C)n1c(=S)[nH]c2c(CCC)nn(C)c21.
What is the InChIKey of 6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is PFEBMHUGNPUUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-5-7-9-10(3)18-13-12(15-14(18)19)11(8-6-2)16-17(13)4/h10H,5-9H2,1-4H3,(H,15,19).
What are the key properties of 6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 280.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79300449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).