N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide

C14H11FN4O2S — CID 3140401

IUPACN-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)NNC(=O)c1ccccc1F)c1cccnc1
InChIInChI=1S/C14H11FN4O2S/c15-11-6-2-1-5-10(11)13(21)18-19-14(22)17-12(20)9-4-3-7-16-8-9/h1-8H,(H,18,21)(H2,17,19,20,22)
InChIKeyMGALASWABIJHBB-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.17
Rot. Bonds2

About N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide

N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide (PubChem CID 3140401) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide
PubChem CID3140401
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC NameN-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)NNC(=O)c1ccccc1F)c1cccnc1
InChIInChI=1S/C14H11FN4O2S/c15-11-6-2-1-5-10(11)13(21)18-19-14(22)17-12(20)9-4-3-7-16-8-9/h1-8H,(H,18,21)(H2,17,19,20,22)
InChIKeyMGALASWABIJHBB-UHFFFAOYSA-N
XLogP1.17
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide (CID 3140401) is N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)NNC(=O)c1ccccc1F)c1cccnc1.
What is the InChIKey of N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is MGALASWABIJHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c15-11-6-2-1-5-10(11)13(21)18-19-14(22)17-12(20)9-4-3-7-16-8-9/h1-8H,(H,18,21)(H2,17,19,20,22).
What are the key properties of N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide?
N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 318.33 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-fluorobenzoyl)amino]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 3140401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).