N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide

C20H20FN5O2S — CID 91168375

IUPACN-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=C(F)c1ccc(N2CC(O)CC2C(=O)NC(=S)N=C(N)c2ccccc2)nc1
InChIInChI=1S/C20H20FN5O2S/c1-12(21)14-7-8-17(23-10-14)26-11-15(27)9-16(26)19(28)25-20(29)24-18(22)13-5-3-2-4-6-13/h2-8,10,15-16,27H,1,9,11H2,(H3,22,24,25,28,29)
InChIKeyJJDAXECZXDYOMT-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.77
Rot. Bonds4

About N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide

N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 91168375) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID91168375
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC NameN-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=C(F)c1ccc(N2CC(O)CC2C(=O)NC(=S)N=C(N)c2ccccc2)nc1
InChIInChI=1S/C20H20FN5O2S/c1-12(21)14-7-8-17(23-10-14)26-11-15(27)9-16(26)19(28)25-20(29)24-18(22)13-5-3-2-4-6-13/h2-8,10,15-16,27H,1,9,11H2,(H3,22,24,25,28,29)
InChIKeyJJDAXECZXDYOMT-UHFFFAOYSA-N
XLogP1.77
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide (CID 91168375) is N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide is C=C(F)c1ccc(N2CC(O)CC2C(=O)NC(=S)N=C(N)c2ccccc2)nc1.
What is the InChIKey of N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is JJDAXECZXDYOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-12(21)14-7-8-17(23-10-14)26-11-15(27)9-16(26)19(28)25-20(29)24-18(22)13-5-3-2-4-6-13/h2-8,10,15-16,27H,1,9,11H2,(H3,22,24,25,28,29).
What are the key properties of N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide?
N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 91168375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).