4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide

C16H20FN5OS — CID 135253701

IUPAC4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESFc1ccc2c(n1)/C(=N\NC(=S)N1CCN(C3CC3)CC1)CCO2
InChIInChI=1S/C16H20FN5OS/c17-14-4-3-13-15(18-14)12(5-10-23-13)19-20-16(24)22-8-6-21(7-9-22)11-1-2-11/h3-4,11H,1-2,5-10H2,(H,20,24)/b19-12-
InChIKeyFXJZHUYPBNSTOU-UNOMPAQXSA-N
MW349.44 g/mol
LogP1.36
Rot. Bonds2

About 4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide

4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 135253701) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID135253701
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC Name4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESFc1ccc2c(n1)/C(=N\NC(=S)N1CCN(C3CC3)CC1)CCO2
InChIInChI=1S/C16H20FN5OS/c17-14-4-3-13-15(18-14)12(5-10-23-13)19-20-16(24)22-8-6-21(7-9-22)11-1-2-11/h3-4,11H,1-2,5-10H2,(H,20,24)/b19-12-
InChIKeyFXJZHUYPBNSTOU-UNOMPAQXSA-N
XLogP1.36
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 135253701) is 4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is Fc1ccc2c(n1)/C(=N\NC(=S)N1CCN(C3CC3)CC1)CCO2.
What is the InChIKey of 4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is FXJZHUYPBNSTOU-UNOMPAQXSA-N. The full InChI is InChI=1S/C16H20FN5OS/c17-14-4-3-13-15(18-14)12(5-10-23-13)19-20-16(24)22-8-6-21(7-9-22)11-1-2-11/h3-4,11H,1-2,5-10H2,(H,20,24)/b19-12-.
What are the key properties of 4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 349.44 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 135253701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).