4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

C18H18FN3OS — CID 888800

IUPAC4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3OS/c19-14-9-7-13(8-10-14)17(23)21-18(24)20-15-5-1-2-6-16(15)22-11-3-4-12-22/h1-2,5-10H,3-4,11-12H2,(H2,20,21,23,24)
InChIKeyRDLPRIJTWMTJTH-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.55
Rot. Bonds3

About 4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 888800) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID888800
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3OS/c19-14-9-7-13(8-10-14)17(23)21-18(24)20-15-5-1-2-6-16(15)22-11-3-4-12-22/h1-2,5-10H,3-4,11-12H2,(H2,20,21,23,24)
InChIKeyRDLPRIJTWMTJTH-UHFFFAOYSA-N
XLogP3.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 888800) is 4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is RDLPRIJTWMTJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c19-14-9-7-13(8-10-14)17(23)21-18(24)20-15-5-1-2-6-16(15)22-11-3-4-12-22/h1-2,5-10H,3-4,11-12H2,(H2,20,21,23,24).
What are the key properties of 4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 343.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 888800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).