6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

C14H18N4OS — CID 79297752

IUPAC6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C(C)CCc1ccco1
InChIInChI=1S/C14H18N4OS/c1-9(6-7-11-5-4-8-19-11)18-13-12(15-14(18)20)10(2)16-17(13)3/h4-5,8-9H,6-7H2,1-3H3,(H,15,20)
InChIKeyJDXIGFHHMJRHGW-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.53
Rot. Bonds4

About 6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79297752) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79297752
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C(C)CCc1ccco1
InChIInChI=1S/C14H18N4OS/c1-9(6-7-11-5-4-8-19-11)18-13-12(15-14(18)20)10(2)16-17(13)3/h4-5,8-9H,6-7H2,1-3H3,(H,15,20)
InChIKeyJDXIGFHHMJRHGW-UHFFFAOYSA-N
XLogP3.53
TPSA51.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79297752) is 6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2C(C)CCc1ccco1.
What is the InChIKey of 6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is JDXIGFHHMJRHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9(6-7-11-5-4-8-19-11)18-13-12(15-14(18)20)10(2)16-17(13)3/h4-5,8-9H,6-7H2,1-3H3,(H,15,20).
What are the key properties of 6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 290.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79297752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).