2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide

C22H22FN3OS2 — CID 3510121

IUPAC2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccs1)NCc1ccc(F)cc1
InChIInChI=1S/C22H22FN3OS2/c23-19-10-8-17(9-11-19)13-24-21(27)14-25-22(28)26(16-20-7-4-12-29-20)15-18-5-2-1-3-6-18/h1-12H,13-16H2,(H,24,27)(H,25,28)
InChIKeyZJVQSQFLQXAIJM-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.08
Rot. Bonds8

About 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide

2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 3510121) has the molecular formula C22H22FN3OS2 and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID3510121
Molecular FormulaC22H22FN3OS2
Molecular Weight427.57 g/mol
Exact Mass427.12
IUPAC Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccs1)NCc1ccc(F)cc1
InChIInChI=1S/C22H22FN3OS2/c23-19-10-8-17(9-11-19)13-24-21(27)14-25-22(28)26(16-20-7-4-12-29-20)15-18-5-2-1-3-6-18/h1-12H,13-16H2,(H,24,27)(H,25,28)
InChIKeyZJVQSQFLQXAIJM-UHFFFAOYSA-N
XLogP4.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.08
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

2-[methyl(thiophen-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 4876213
(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 2569251
N-[2-(4-fluorophenyl)ethyl]-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 2608928
Piperidine-1,4-dicarboxylic acid 1-benzylamide 4-[(thiophen-2-ylmethyl)-amide]
CID 3222750
2-[3-(2-fluorobenzyl)-2-oxoimidazolidin-1-yl]-N-(thien-2-ylmethyl)acetamide
CID 3236197
2-({Cyclopentyl[(thiophen-2-YL)methyl]carbamothioyl}amino)-N-(1-phenylethyl)acetamide
CID 4048421
N-(4-fluorobenzyl)-N'-[2-(2-thienyl)-2-(2-thienylsulfonyl)ethyl]ethanediamide
CID 16032166
N1-(4-fluorophenethyl)-N2-(2-(phenylsulfonyl)-2-(thiophen-2-yl)ethyl)oxalamide
CID 16034790
N-Benzyl-2-({[3-(morpholin-4-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetamide
CID 24789975
N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide
CID 162665777
N-benzyl-N'-isopropyl-N-(2-thienylmethyl)urea
CID 2726750
3-[(2-fluorobenzyl)thio]-N-(thien-2-ylmethyl)propanamide
CID 4987742

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide (CID 3510121) is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CNC(=S)N(Cc1ccccc1)Cc1cccs1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is ZJVQSQFLQXAIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS2/c23-19-10-8-17(9-11-19)13-24-21(27)14-25-22(28)26(16-20-7-4-12-29-20)15-18-5-2-1-3-6-18/h1-12H,13-16H2,(H,24,27)(H,25,28).
What are the key properties of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 427.57 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 3510121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).