1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea

C17H21N5OS — CID 148798224

IUPAC1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea
SMILESCOc1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1
InChIInChI=1S/C17H21N5OS/c1-23-15-4-8-19-16(11-15)22-9-5-13(6-10-22)20-17(24)21-14-3-2-7-18-12-14/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H2,20,21,24)
InChIKeyONMUTMADUYGEMP-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.44
Rot. Bonds4

About 1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea

1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea (PubChem CID 148798224) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea
PubChem CID148798224
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea
SMILESCOc1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1
InChIInChI=1S/C17H21N5OS/c1-23-15-4-8-19-16(11-15)22-9-5-13(6-10-22)20-17(24)21-14-3-2-7-18-12-14/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H2,20,21,24)
InChIKeyONMUTMADUYGEMP-UHFFFAOYSA-N
XLogP2.44
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea (CID 148798224) is 1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea is COc1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1.
What is the InChIKey of 1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea?
The InChIKey is ONMUTMADUYGEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-23-15-4-8-19-16(11-15)22-9-5-13(6-10-22)20-17(24)21-14-3-2-7-18-12-14/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H2,20,21,24).
What are the key properties of 1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea?
1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea has a molecular weight of 343.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 148798224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).