4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide

C16H22FN5OS — CID 126555537

IUPAC4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCc1cnc2c(c1)OCC/C2=N/NC(=S)N1CCN(CCF)CC1
InChIInChI=1S/C16H22FN5OS/c1-12-10-14-15(18-11-12)13(2-9-23-14)19-20-16(24)22-7-5-21(4-3-17)6-8-22/h10-11H,2-9H2,1H3,(H,20,24)/b19-13-
InChIKeyLUSXJKHMBIZTEK-UYRXBGFRSA-N
MW351.45 g/mol
LogP1.34
Rot. Bonds3

About 4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide

4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 126555537) has the molecular formula C16H22FN5OS and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID126555537
Molecular FormulaC16H22FN5OS
Molecular Weight351.45 g/mol
Exact Mass351.15
IUPAC Name4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCc1cnc2c(c1)OCC/C2=N/NC(=S)N1CCN(CCF)CC1
InChIInChI=1S/C16H22FN5OS/c1-12-10-14-15(18-11-12)13(2-9-23-14)19-20-16(24)22-7-5-21(4-3-17)6-8-22/h10-11H,2-9H2,1H3,(H,20,24)/b19-13-
InChIKeyLUSXJKHMBIZTEK-UYRXBGFRSA-N
XLogP1.34
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 126555537) is 4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is Cc1cnc2c(c1)OCC/C2=N/NC(=S)N1CCN(CCF)CC1.
What is the InChIKey of 4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is LUSXJKHMBIZTEK-UYRXBGFRSA-N. The full InChI is InChI=1S/C16H22FN5OS/c1-12-10-14-15(18-11-12)13(2-9-23-14)19-20-16(24)22-7-5-21(4-3-17)6-8-22/h10-11H,2-9H2,1H3,(H,20,24)/b19-13-.
What are the key properties of 4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 351.45 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 126555537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).