1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione

C16H20N4S — CID 79280938

IUPAC1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2Cc1ccccc1C
InChIInChI=1S/C16H20N4S/c1-4-7-13-14-15(19(3)18-13)20(16(21)17-14)10-12-9-6-5-8-11(12)2/h5-6,8-9H,4,7,10H2,1-3H3,(H,17,21)
InChIKeyRSEZGMBJYYWOFM-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.74
Rot. Bonds4

About 1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione

1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79280938) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79280938
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2Cc1ccccc1C
InChIInChI=1S/C16H20N4S/c1-4-7-13-14-15(19(3)18-13)20(16(21)17-14)10-12-9-6-5-8-11(12)2/h5-6,8-9H,4,7,10H2,1-3H3,(H,17,21)
InChIKeyRSEZGMBJYYWOFM-UHFFFAOYSA-N
XLogP3.74
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.74
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-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299754
1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300517
1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305048
3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300178
1-methyl-6-[2-(2-methylpyrazol-3-yl)ethyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 103008275
6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294769
1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299821
1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300165
6-(4-fluoro-2-methylphenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79281235
6-(2-cyclopentyloxyethyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282826
1-methyl-6-(3-methylpentan-3-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106328872
6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282679

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79280938) is 1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2Cc1ccccc1C.
What is the InChIKey of 1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is RSEZGMBJYYWOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-4-7-13-14-15(19(3)18-13)20(16(21)17-14)10-12-9-6-5-8-11(12)2/h5-6,8-9H,4,7,10H2,1-3H3,(H,17,21).
What are the key properties of 1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 300.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79280938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).