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

C16H25N7S — CID 71487770

IUPAC1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C16H25N7S/c1-2-17-16(24)21-14-13-11-20-23(15(13)19-12-18-14)10-9-22-7-5-3-4-6-8-22/h11-12H,2-10H2,1H3,(H2,17,18,19,21,24)
InChIKeyQVDZEHVSVYRIBL-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.01
Rot. Bonds5

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

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea (PubChem CID 71487770) has the molecular formula C16H25N7S and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea
PubChem CID71487770
Molecular FormulaC16H25N7S
Molecular Weight347.49 g/mol
Exact Mass347.19
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C16H25N7S/c1-2-17-16(24)21-14-13-11-20-23(15(13)19-12-18-14)10-9-22-7-5-3-4-6-8-22/h11-12H,2-10H2,1H3,(H2,17,18,19,21,24)
InChIKeyQVDZEHVSVYRIBL-UHFFFAOYSA-N
XLogP2.01
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.01
H-Bond Donors ≤ 52
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-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea (CID 71487770) is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea is CCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea?
The InChIKey is QVDZEHVSVYRIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7S/c1-2-17-16(24)21-14-13-11-20-23(15(13)19-12-18-14)10-9-22-7-5-3-4-6-8-22/h11-12H,2-10H2,1H3,(H2,17,18,19,21,24).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea?
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylthiourea has a molecular weight of 347.49 g/mol, XLogP of 2.01, 5 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-ethylthiourea is sourced from PubChem (CID 71487770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).