N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide

C14H20FN3O2S — CID 119051485

IUPACN-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide
SMILESCSc1ccc(CNC(=O)NC(C)C(=O)NCCF)cc1
InChIInChI=1S/C14H20FN3O2S/c1-10(13(19)16-8-7-15)18-14(20)17-9-11-3-5-12(21-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H2,17,18,20)
InChIKeyBJZQVJRWRGLOJW-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.68
Rot. Bonds7

About N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide

N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide (PubChem CID 119051485) has the molecular formula C14H20FN3O2S and a molecular weight of 313.40 g/mol. Its IUPAC name is N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide
PubChem CID119051485
Molecular FormulaC14H20FN3O2S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC NameN-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide
SMILESCSc1ccc(CNC(=O)NC(C)C(=O)NCCF)cc1
InChIInChI=1S/C14H20FN3O2S/c1-10(13(19)16-8-7-15)18-14(20)17-9-11-3-5-12(21-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H2,17,18,20)
InChIKeyBJZQVJRWRGLOJW-UHFFFAOYSA-N
XLogP1.68
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-ethyl-2-[(4-fluorophenyl)methylcarbamoylamino]propanamide
CID 38214366
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111454837
N-(2-methylpropyl)-2-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 115591536
3-amino-2-hydroxy-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115180561
(2S)-N-ethyl-2-[2-(4-fluorophenyl)ethylcarbamoylamino]propanamide
CID 36505869
1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 95759922
2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186990
4-ethyl-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]benzamide
CID 122157402
(2R)-N-benzyl-2-[(2-methylsulfanylphenyl)carbamoylamino]propanamide
CID 94652235
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595346
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
N-ethyl-2-[(2-fluorophenyl)methylcarbamoylamino]propanamide
CID 47134375

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide?
The IUPAC name of N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide (CID 119051485) is N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide.
What is the SMILES notation for N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide?
The canonical SMILES for N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide is CSc1ccc(CNC(=O)NC(C)C(=O)NCCF)cc1.
What is the InChIKey of N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide?
The InChIKey is BJZQVJRWRGLOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2S/c1-10(13(19)16-8-7-15)18-14(20)17-9-11-3-5-12(21-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H2,17,18,20).
What are the key properties of N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide?
N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide has a molecular weight of 313.40 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide is sourced from PubChem (CID 119051485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).