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

C13H17N5S2 — CID 79300517

IUPAC1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2Cc1csc(C)n1
InChIInChI=1S/C13H17N5S2/c1-4-5-10-11-12(17(3)16-10)18(13(19)15-11)6-9-7-20-8(2)14-9/h7H,4-6H2,1-3H3,(H,15,19)
InChIKeyCLWLZSBUTODITR-UHFFFAOYSA-N
MW307.45 g/mol
LogP3.20
Rot. Bonds4

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

1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79300517) has the molecular formula C13H17N5S2 and a molecular weight of 307.45 g/mol. Its IUPAC name is 1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79300517
Molecular FormulaC13H17N5S2
Molecular Weight307.45 g/mol
Exact Mass307.09
IUPAC Name1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2Cc1csc(C)n1
InChIInChI=1S/C13H17N5S2/c1-4-5-10-11-12(17(3)16-10)18(13(19)15-11)6-9-7-20-8(2)14-9/h7H,4-6H2,1-3H3,(H,15,19)
InChIKeyCLWLZSBUTODITR-UHFFFAOYSA-N
XLogP3.20
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79300517) is 1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2Cc1csc(C)n1.
What is the InChIKey of 1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is CLWLZSBUTODITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S2/c1-4-5-10-11-12(17(3)16-10)18(13(19)15-11)6-9-7-20-8(2)14-9/h7H,4-6H2,1-3H3,(H,15,19).
What are the key properties of 1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 307.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79300517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).