1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea

C15H23N7S — CID 71487769

IUPAC1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea
SMILESCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C15H23N7S/c1-16-15(23)20-13-12-10-19-22(14(12)18-11-17-13)9-8-21-6-4-2-3-5-7-21/h10-11H,2-9H2,1H3,(H2,16,17,18,20,23)
InChIKeyIDCLCSHCXLKUOX-UHFFFAOYSA-N
MW333.47 g/mol
LogP1.62
Rot. Bonds4

About 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea (PubChem CID 71487769) has the molecular formula C15H23N7S and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea
PubChem CID71487769
Molecular FormulaC15H23N7S
Molecular Weight333.47 g/mol
Exact Mass333.17
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea
SMILESCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C15H23N7S/c1-16-15(23)20-13-12-10-19-22(14(12)18-11-17-13)9-8-21-6-4-2-3-5-7-21/h10-11H,2-9H2,1H3,(H2,16,17,18,20,23)
InChIKeyIDCLCSHCXLKUOX-UHFFFAOYSA-N
XLogP1.62
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea 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-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea (CID 71487769) is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea is CNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea?
The InChIKey is IDCLCSHCXLKUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7S/c1-16-15(23)20-13-12-10-19-22(14(12)18-11-17-13)9-8-21-6-4-2-3-5-7-21/h10-11H,2-9H2,1H3,(H2,16,17,18,20,23).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea?
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea has a molecular weight of 333.47 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea is sourced from PubChem (CID 71487769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).