2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

C19H21ClFN4OS+ — CID 9214271

IUPAC2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C19H20ClFN4OS/c20-14-4-6-16(7-5-14)23-19(27)25-10-8-24(9-11-25)13-18(26)22-17-3-1-2-15(21)12-17/h1-7,12H,8-11,13H2,(H,22,26)(H,23,27)/p+1
InChIKeyWZFUWRYKKITNJN-UHFFFAOYSA-O
MW407.92 g/mol
LogP2.02
Rot. Bonds4

About 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 9214271) has the molecular formula C19H21ClFN4OS+ and a molecular weight of 407.92 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID9214271
Molecular FormulaC19H21ClFN4OS+
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C19H20ClFN4OS/c20-14-4-6-16(7-5-14)23-19(27)25-10-8-24(9-11-25)13-18(26)22-17-3-1-2-15(21)12-17/h1-7,12H,8-11,13H2,(H,22,26)(H,23,27)/p+1
InChIKeyWZFUWRYKKITNJN-UHFFFAOYSA-O
XLogP2.02
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732738
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214441
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9338213
4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 17298778
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9260240
N-(4-chlorophenyl)-2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]acetamide
CID 5061478
N-(3-fluorophenyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-ium-1-yl]acetamide
CID 9020358
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(4-chlorophenyl)acetamide
CID 9223569

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (CID 9214271) is 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is O=C(C[NH+]1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)Nc1cccc(F)c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is WZFUWRYKKITNJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClFN4OS/c20-14-4-6-16(7-5-14)23-19(27)25-10-8-24(9-11-25)13-18(26)22-17-3-1-2-15(21)12-17/h1-7,12H,8-11,13H2,(H,22,26)(H,23,27)/p+1.
What are the key properties of 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 407.92 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 9214271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).