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

C14H22N4S2 — CID 80612588

IUPAC1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CC1CCCCS1
InChIInChI=1S/C14H22N4S2/c1-3-6-11-12-13(17(2)16-11)18(14(19)15-12)9-10-7-4-5-8-20-10/h10H,3-9H2,1-2H3,(H,15,19)
InChIKeyXJYOFUKDJRCEJR-UHFFFAOYSA-N
MW310.49 g/mol
LogP3.67
Rot. Bonds4

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

1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 80612588) has the molecular formula C14H22N4S2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID80612588
Molecular FormulaC14H22N4S2
Molecular Weight310.49 g/mol
Exact Mass310.13
IUPAC Name1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CC1CCCCS1
InChIInChI=1S/C14H22N4S2/c1-3-6-11-12-13(17(2)16-11)18(14(19)15-12)9-10-7-4-5-8-20-10/h10H,3-9H2,1-2H3,(H,15,19)
InChIKeyXJYOFUKDJRCEJR-UHFFFAOYSA-N
XLogP3.67
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 80612588) is 1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2CC1CCCCS1.
What is the InChIKey of 1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is XJYOFUKDJRCEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S2/c1-3-6-11-12-13(17(2)16-11)18(14(19)15-12)9-10-7-4-5-8-20-10/h10H,3-9H2,1-2H3,(H,15,19).
What are the key properties of 1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 310.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 80612588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).