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

C19H21ClFN4OS+ — CID 9214651

IUPACN-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=S)Nc2ccc(F)cc2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C19H20ClFN4OS/c20-16-3-1-2-4-17(16)23-18(26)13-24-9-11-25(12-10-24)19(27)22-15-7-5-14(21)6-8-15/h1-8H,9-13H2,(H,22,27)(H,23,26)/p+1
InChIKeyKCRBWMDBGAUKSC-UHFFFAOYSA-O
MW407.92 g/mol
LogP2.02
Rot. Bonds4

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

N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9214651) has the molecular formula C19H21ClFN4OS+ and a molecular weight of 407.92 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9214651
Molecular FormulaC19H21ClFN4OS+
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC NameN-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=S)Nc2ccc(F)cc2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C19H20ClFN4OS/c20-16-3-1-2-4-17(16)23-18(26)13-24-9-11-25(12-10-24)19(27)22-15-7-5-14(21)6-8-15/h1-8H,9-13H2,(H,22,27)(H,23,26)/p+1
InChIKeyKCRBWMDBGAUKSC-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-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9020781
N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 5077271
N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9215195
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022112
N-(2-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9020631
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357
N-(4-chlorophenyl)-2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]acetamide
CID 5061478
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217847
N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470287
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9020685

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide (CID 9214651) is N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(C(=S)Nc2ccc(F)cc2)CC1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is KCRBWMDBGAUKSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClFN4OS/c20-16-3-1-2-4-17(16)23-18(26)13-24-9-11-25(12-10-24)19(27)22-15-7-5-14(21)6-8-15/h1-8H,9-13H2,(H,22,27)(H,23,26)/p+1.
What are the key properties of N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]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 N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9214651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).