2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

C18H28FN5OS — CID 9217963

IUPAC2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCN(C)CCCNC(=S)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN5OS/c1-22(2)9-3-8-20-18(26)24-12-10-23(11-13-24)14-17(25)21-16-6-4-15(19)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,20,26)(H,21,25)
InChIKeyRYLFXSFBKXUPQD-UHFFFAOYSA-N
MW381.52 g/mol
LogP1.21
Rot. Bonds7

About 2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 9217963) has the molecular formula C18H28FN5OS and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID9217963
Molecular FormulaC18H28FN5OS
Molecular Weight381.52 g/mol
Exact Mass381.20
IUPAC Name2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCN(C)CCCNC(=S)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN5OS/c1-22(2)9-3-8-20-18(26)24-12-10-23(11-13-24)14-17(25)21-16-6-4-15(19)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,20,26)(H,21,25)
InChIKeyRYLFXSFBKXUPQD-UHFFFAOYSA-N
XLogP1.21
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217847
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-hexylacetamide
CID 8804929
4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
CID 19574278
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride
CID 120502556
N-(4-fluorophenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8719254
N-(4-fluorophenyl)-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide
CID 17446865
N-(4-fluorophenyl)-2-[4-[(1S,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]acetamide
CID 9021895
N-(4-fluorophenyl)-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetamide
CID 1091485
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 36875625
2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9405198
N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3783930
2-[4-[2-(2,6-dimethylanilino)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 78822996

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 9217963) is 2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is CN(C)CCCNC(=S)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is RYLFXSFBKXUPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5OS/c1-22(2)9-3-8-20-18(26)24-12-10-23(11-13-24)14-17(25)21-16-6-4-15(19)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,20,26)(H,21,25).
What are the key properties of 2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 381.52 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 9217963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).