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

C13H20N4S — CID 79297268

IUPAC6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCC(CC1CC1)n1c(=S)[nH]c2c(C)nn(C)c21
InChIInChI=1S/C13H20N4S/c1-4-10(7-9-5-6-9)17-12-11(14-13(17)18)8(2)15-16(12)3/h9-10H,4-7H2,1-3H3,(H,14,18)
InChIKeyWSMMKLOJZCTYHN-UHFFFAOYSA-N
MW264.40 g/mol
LogP3.49
Rot. Bonds4

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

6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79297268) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79297268
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCC(CC1CC1)n1c(=S)[nH]c2c(C)nn(C)c21
InChIInChI=1S/C13H20N4S/c1-4-10(7-9-5-6-9)17-12-11(14-13(17)18)8(2)15-16(12)3/h9-10H,4-7H2,1-3H3,(H,14,18)
InChIKeyWSMMKLOJZCTYHN-UHFFFAOYSA-N
XLogP3.49
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294770
6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294708
6-(2-cyclopropylethyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304791
1,3-dimethyl-6-[(1-methylpyrrolidin-3-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294276
3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione
CID 64574532
methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate
CID 114283922
6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297829
6-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297819
6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114505004
1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718423
1,3-dimethyl-6-[2-(3-methylcyclohexyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297477
1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294347

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79297268) is 6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCC(CC1CC1)n1c(=S)[nH]c2c(C)nn(C)c21.
What is the InChIKey of 6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is WSMMKLOJZCTYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-4-10(7-9-5-6-9)17-12-11(14-13(17)18)8(2)15-16(12)3/h9-10H,4-7H2,1-3H3,(H,14,18).
What are the key properties of 6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 264.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79297268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).