2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide

C14H19F2N3O2S2 — CID 8560795

IUPAC2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)C(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H19F2N3O2S2/c1-19(9-12(20)17-7-8-21-2)14(22)18-10-3-5-11(6-4-10)23-13(15)16/h3-6,13H,7-9H2,1-2H3,(H,17,20)(H,18,22)
InChIKeyCMHOHGSLUSZCJF-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.39
Rot. Bonds8

About 2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide

2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide (PubChem CID 8560795) has the molecular formula C14H19F2N3O2S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide
PubChem CID8560795
Molecular FormulaC14H19F2N3O2S2
Molecular Weight363.46 g/mol
Exact Mass363.09
IUPAC Name2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)C(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H19F2N3O2S2/c1-19(9-12(20)17-7-8-21-2)14(22)18-10-3-5-11(6-4-10)23-13(15)16/h3-6,13H,7-9H2,1-2H3,(H,17,20)(H,18,22)
InChIKeyCMHOHGSLUSZCJF-UHFFFAOYSA-N
XLogP2.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.39
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

N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119669013
2-[[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 18083018
2-[(2-ethylphenyl)carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 8560831
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 8756660
N'-[4-(dimethylamino)phenyl]-N-(2-methoxyethyl)propanediamide
CID 108943193
2-[ethylcarbamoyl(methyl)amino]-N-(2-methoxyethyl)acetamide
CID 47128037
N-[4-(difluoromethylsulfanyl)phenyl]-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetamide
CID 18094879
methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 2442356
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
4-[[4-(difluoromethylsulfanyl)benzoyl]amino]-N,N-diethylbenzamide
CID 24617722

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide (CID 8560795) is 2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN(C)C(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide?
The InChIKey is CMHOHGSLUSZCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2S2/c1-19(9-12(20)17-7-8-21-2)14(22)18-10-3-5-11(6-4-10)23-13(15)16/h3-6,13H,7-9H2,1-2H3,(H,17,20)(H,18,22).
What are the key properties of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide?
2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide has a molecular weight of 363.46 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 8560795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).