3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide

C18H20FN3O2S — CID 55597446

IUPAC3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)NCCSCc2ccccc2F)c1
InChIInChI=1S/C18H20FN3O2S/c19-16-7-2-1-5-15(16)12-25-9-8-21-18(24)22-11-13-4-3-6-14(10-13)17(20)23/h1-7,10H,8-9,11-12H2,(H2,20,23)(H2,21,22,24)
InChIKeyPQXKFXVVVXTROL-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.66
Rot. Bonds8

About 3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide

3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide (PubChem CID 55597446) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide
PubChem CID55597446
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)NCCSCc2ccccc2F)c1
InChIInChI=1S/C18H20FN3O2S/c19-16-7-2-1-5-15(16)12-25-9-8-21-18(24)22-11-13-4-3-6-14(10-13)17(20)23/h1-7,10H,8-9,11-12H2,(H2,20,23)(H2,21,22,24)
InChIKeyPQXKFXVVVXTROL-UHFFFAOYSA-N
XLogP2.66
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide
CID 134006523
3-(2-amino-2-oxoethoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 134048512
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 8743437
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
4-(carbamoylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 78806424
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635104
3-[(carbamoylamino)methyl]benzamide
CID 166184789
N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 46653254
3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide
CID 33094692
3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 51196838
3-[[(2-chloroacetyl)amino]methyl]benzamide
CID 61251496

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide?
The IUPAC name of 3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide (CID 55597446) is 3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide.
What is the SMILES notation for 3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide?
The canonical SMILES for 3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide is NC(=O)c1cccc(CNC(=O)NCCSCc2ccccc2F)c1.
What is the InChIKey of 3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide?
The InChIKey is PQXKFXVVVXTROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c19-16-7-2-1-5-15(16)12-25-9-8-21-18(24)22-11-13-4-3-6-14(10-13)17(20)23/h1-7,10H,8-9,11-12H2,(H2,20,23)(H2,21,22,24).
What are the key properties of 3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide?
3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide has a molecular weight of 361.44 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide is sourced from PubChem (CID 55597446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).