N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide

C19H19ClFN3OS — CID 2281641

IUPACN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C19H19ClFN3OS/c20-16-12-15(7-8-17(16)24-9-2-1-3-10-24)22-19(26)23-18(25)13-5-4-6-14(21)11-13/h4-8,11-12H,1-3,9-10H2,(H2,22,23,25,26)
InChIKeyBLUQBVFTUFYEGI-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.60
Rot. Bonds3

About N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide

N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide (PubChem CID 2281641) has the molecular formula C19H19ClFN3OS and a molecular weight of 391.90 g/mol. Its IUPAC name is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
PubChem CID2281641
Molecular FormulaC19H19ClFN3OS
Molecular Weight391.90 g/mol
Exact Mass391.09
IUPAC NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C19H19ClFN3OS/c20-16-12-15(7-8-17(16)24-9-2-1-3-10-24)22-19(26)23-18(25)13-5-4-6-14(21)11-13/h4-8,11-12H,1-3,9-10H2,(H2,22,23,25,26)
InChIKeyBLUQBVFTUFYEGI-UHFFFAOYSA-N
XLogP4.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2910752
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
CID 17110010
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide
CID 17116278
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22777943
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide
CID 17116380
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 3341571
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 2006032

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide (CID 2281641) is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide is O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc(F)c1.
What is the InChIKey of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide?
The InChIKey is BLUQBVFTUFYEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3OS/c20-16-12-15(7-8-17(16)24-9-2-1-3-10-24)22-19(26)23-18(25)13-5-4-6-14(21)11-13/h4-8,11-12H,1-3,9-10H2,(H2,22,23,25,26).
What are the key properties of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide?
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide has a molecular weight of 391.90 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide is sourced from PubChem (CID 2281641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).