N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide

C18H12FN5OS2 — CID 1344366

IUPACN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccs1
InChIInChI=1S/C18H12FN5OS2/c19-11-3-6-13(7-4-11)24-22-14-8-5-12(10-15(14)23-24)20-18(26)21-17(25)16-2-1-9-27-16/h1-10H,(H2,20,21,25,26)
InChIKeyBKMNCJGAXVTWLR-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.75
Rot. Bonds3

About N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide

N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 1344366) has the molecular formula C18H12FN5OS2 and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
PubChem CID1344366
Molecular FormulaC18H12FN5OS2
Molecular Weight397.46 g/mol
Exact Mass397.05
IUPAC NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccs1
InChIInChI=1S/C18H12FN5OS2/c19-11-3-6-13(7-4-11)24-22-14-8-5-12(10-15(14)23-24)20-18(26)21-17(25)16-2-1-9-27-16/h1-10H,(H2,20,21,25,26)
InChIKeyBKMNCJGAXVTWLR-UHFFFAOYSA-N
XLogP3.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide (CID 1344366) is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccs1.
What is the InChIKey of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is BKMNCJGAXVTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5OS2/c19-11-3-6-13(7-4-11)24-22-14-8-5-12(10-15(14)23-24)20-18(26)21-17(25)16-2-1-9-27-16/h1-10H,(H2,20,21,25,26).
What are the key properties of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1344366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).