N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide

C19H18ClFN4OS — CID 151969073

IUPACN-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide
SMILESO=c1[nH]c2cc(F)ccc2n1C1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClFN4OS/c20-12-1-4-14(5-2-12)22-19(27)24-9-7-15(8-10-24)25-17-6-3-13(21)11-16(17)23-18(25)26/h1-6,11,15H,7-10H2,(H,22,27)(H,23,26)
InChIKeyUAGYZVYQUJEGLO-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.16
Rot. Bonds2

About N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide

N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide (PubChem CID 151969073) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide
PubChem CID151969073
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC NameN-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide
SMILESO=c1[nH]c2cc(F)ccc2n1C1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClFN4OS/c20-12-1-4-14(5-2-12)22-19(27)24-9-7-15(8-10-24)25-17-6-3-13(21)11-16(17)23-18(25)26/h1-6,11,15H,7-10H2,(H,22,27)(H,23,26)
InChIKeyUAGYZVYQUJEGLO-UHFFFAOYSA-N
XLogP4.16
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 22380614
6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 141196679
N-(4-fluorophenyl)-4-hydroxypiperidine-1-carbothioamide
CID 942767
2-acetamido-N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide
CID 21428813
4-fluoro-N-[2-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 44573689
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
6-chloro-3-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968093
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460
6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968198
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217847
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide (CID 151969073) is N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide is O=c1[nH]c2cc(F)ccc2n1C1CCN(C(=S)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide?
The InChIKey is UAGYZVYQUJEGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c20-12-1-4-14(5-2-12)22-19(27)24-9-7-15(8-10-24)25-17-6-3-13(21)11-16(17)23-18(25)26/h1-6,11,15H,7-10H2,(H,22,27)(H,23,26).
What are the key properties of N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide?
N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide has a molecular weight of 404.90 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 151969073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).