5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

C14H18N8S2 — CID 18150033

IUPAC5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCc1nn(CN2CCN(c3ncnc4c3cnn4C)CC2)c(=S)s1
InChIInChI=1S/C14H18N8S2/c1-10-18-22(14(23)24-10)9-20-3-5-21(6-4-20)13-11-7-17-19(2)12(11)15-8-16-13/h7-8H,3-6,9H2,1-2H3
InChIKeyJMOXESVKONLMCQ-UHFFFAOYSA-N
MW362.49 g/mol
LogP1.44
Rot. Bonds3

About 5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 18150033) has the molecular formula C14H18N8S2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
PubChem CID18150033
Molecular FormulaC14H18N8S2
Molecular Weight362.49 g/mol
Exact Mass362.11
IUPAC Name5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCc1nn(CN2CCN(c3ncnc4c3cnn4C)CC2)c(=S)s1
InChIInChI=1S/C14H18N8S2/c1-10-18-22(14(23)24-10)9-20-3-5-21(6-4-20)13-11-7-17-19(2)12(11)15-8-16-13/h7-8H,3-6,9H2,1-2H3
InChIKeyJMOXESVKONLMCQ-UHFFFAOYSA-N
XLogP1.44
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (CID 18150033) is 5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is Cc1nn(CN2CCN(c3ncnc4c3cnn4C)CC2)c(=S)s1.
What is the InChIKey of 5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is JMOXESVKONLMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8S2/c1-10-18-22(14(23)24-10)9-20-3-5-21(6-4-20)13-11-7-17-19(2)12(11)15-8-16-13/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 362.49 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18150033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).