N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide

C15H12FN3O2S — CID 2408422

IUPACN-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide
SMILESN#CCCN(C(=S)NC(=O)c1ccco1)c1ccccc1F
InChIInChI=1S/C15H12FN3O2S/c16-11-5-1-2-6-12(11)19(9-4-8-17)15(22)18-14(20)13-7-3-10-21-13/h1-3,5-7,10H,4,9H2,(H,18,20,22)
InChIKeyCVOLKLHOSXTNBI-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.85
Rot. Bonds4

About N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide

N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 2408422) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID2408422
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC NameN-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide
SMILESN#CCCN(C(=S)NC(=O)c1ccco1)c1ccccc1F
InChIInChI=1S/C15H12FN3O2S/c16-11-5-1-2-6-12(11)19(9-4-8-17)15(22)18-14(20)13-7-3-10-21-13/h1-3,5-7,10H,4,9H2,(H,18,20,22)
InChIKeyCVOLKLHOSXTNBI-UHFFFAOYSA-N
XLogP2.85
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide (CID 2408422) is N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide is N#CCCN(C(=S)NC(=O)c1ccco1)c1ccccc1F.
What is the InChIKey of N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is CVOLKLHOSXTNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c16-11-5-1-2-6-12(11)19(9-4-8-17)15(22)18-14(20)13-7-3-10-21-13/h1-3,5-7,10H,4,9H2,(H,18,20,22).
What are the key properties of N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide?
N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2408422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).