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Chemical ID: 6019643

Chemical ID:

6019643

Name [?]:

2-allylamino-N-[(4-fluorophenyl)methyl]-N-(2-thienylmethyl)acetamide

SMILES [?]:

C=CCNCC(=O)N(Cc1ccc(cc1)F)Cc2cccs2

InChi [?]:

InChI=1/C17H19FN2OS/c1-2-9-19-11-17(21)20(13-16-4-3-10-22-16)12-14-5-7-15(18)8-6-14/h2-8,10,19H,1,9,11-13H2

InChi Info:

AuxInfo=1/0/N:1,2,20,19,11,15,12,14,3,21,5,9,17,10,13,18,6,16,4,8,7,22/E:(5,6)(7,8)/rA:22nCCCNCCONCCCCCCCFCCCCCS/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉FN₂OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.53165
Area:	529.656
Solvation:	-3.70975
Coulombic:	-32.0712

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	318.41
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.4
LogP (Chemaxon):	2.81

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value