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

C20H23FN4OS — CID 9214347

IUPACN-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
SMILESCc1ccccc1NC(=S)N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C20H23FN4OS/c1-15-5-2-3-8-18(15)23-20(27)25-11-9-24(10-12-25)14-19(26)22-17-7-4-6-16(21)13-17/h2-8,13H,9-12,14H2,1H3,(H,22,26)(H,23,27)
InChIKeyOJYVFHZJVUUFQY-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.09
Rot. Bonds4

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

N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide (PubChem CID 9214347) has the molecular formula C20H23FN4OS and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
PubChem CID9214347
Molecular FormulaC20H23FN4OS
Molecular Weight386.50 g/mol
Exact Mass386.16
IUPAC NameN-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
SMILESCc1ccccc1NC(=S)N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C20H23FN4OS/c1-15-5-2-3-8-18(15)23-20(27)25-11-9-24(10-12-25)14-19(26)22-17-7-4-6-16(21)13-17/h2-8,13H,9-12,14H2,1H3,(H,22,26)(H,23,27)
InChIKeyOJYVFHZJVUUFQY-UHFFFAOYSA-N
XLogP3.09
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.09
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

N-(2,6-dimethylphenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9217461
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
N-(3-fluorophenyl)-2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 9020255
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 30723158
N-(3-fluorophenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 17449744
N-(3-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 27855792
N-(3-fluorophenyl)-2-[4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433537
N-(3-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 9020103
2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020095
N-(2,3-dimethylphenyl)-2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9215269
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide (CID 9214347) is N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide is Cc1ccccc1NC(=S)N1CCN(CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide?
The InChIKey is OJYVFHZJVUUFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4OS/c1-15-5-2-3-8-18(15)23-20(27)25-11-9-24(10-12-25)14-19(26)22-17-7-4-6-16(21)13-17/h2-8,13H,9-12,14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9214347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).