2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide

C21H27FN4OS — CID 4985028

IUPAC2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C21H27FN4OS/c1-25(2)13-12-23-20(27)14-24-21(28)26(15-17-8-4-3-5-9-17)16-18-10-6-7-11-19(18)22/h3-11H,12-16H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyJGHCAEKDSBKKIJ-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.38
Rot. Bonds9

About 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide

2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 4985028) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID4985028
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC Name2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C21H27FN4OS/c1-25(2)13-12-23-20(27)14-24-21(28)26(15-17-8-4-3-5-9-17)16-18-10-6-7-11-19(18)22/h3-11H,12-16H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyJGHCAEKDSBKKIJ-UHFFFAOYSA-N
XLogP2.38
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.38
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

3-(4-Fluorobenzyl)-2-thioxoimidazolidin-4-one
CID 7422647
N-((((2-Fluorophenyl)methyl)(phenylmethyl)amino)thioxomethyl)glycine
CID 4661982
1-benzyl-4-methyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
CID 4962447
2-[benzyl(methyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 4963907
N-benzyl-2-[4-(3-fluorobenzyl)-1-piperazinyl]acetamide
CID 6464809
2-({Cyclohexyl[(2-fluorophenyl)methyl]carbamothioyl}amino)-N-propylacetamide
CID 16193359
2-[benzyl(methyl)amino]-N-(cyclohexylcarbamoyl)acetamide
CID 16308816
3-Benzyl-2-thioxo-4-imidazolidinone
CID 843081
N-benzyl-N-methyl-2-(4,4,6-trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)acetamide
CID 4373628
N'-allyl-N-benzyl-N-(4-fluorobenzyl)thiourea
CID 4557022
Pyrrolidine-1,2-dicarboxylic acid 1-benzylamide 2-(2-fluoro-benzylamide)
CID 644996
N-(dibenzylcarbamothioyl)-2-methylpropanamide
CID 801325

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide (CID 4985028) is 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F.
What is the InChIKey of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is JGHCAEKDSBKKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-25(2)13-12-23-20(27)14-24-21(28)26(15-17-8-4-3-5-9-17)16-18-10-6-7-11-19(18)22/h3-11H,12-16H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide?
2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 402.54 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 4985028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).